2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone

C99H125Cl4F4N31O4 — CID 158442000

IUPAC2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCC(c2cc(F)c(Cc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.CNC(C)(C)C(=O)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.CNC(C)C(=O)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C(C)N)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C27H35ClFN7O.C25H32ClFN8O.C24H30ClFN8O.C23H28ClFN8O/c1-5-35(6-2)16-26(37)36-9-7-19(8-10-36)21-14-23(29)20(11-17(21)3)13-24-30-15-22(28)27(31-24)32-25-12-18(4)33-34-25;1-14-10-20(30-24-29-13-18(26)22(32-24)31-21-11-15(2)33-34-21)19(27)12-17(14)16-6-8-35(9-7-16)23(36)25(3,4)28-5;1-13-9-20(29-24-28-12-18(25)22(31-24)30-21-10-14(2)32-33-21)19(26)11-17(13)16-5-7-34(8-6-16)23(35)15(3)27-4;1-12-8-19(18(25)10-16(12)15-4-6-33(7-5-15)22(34)14(3)26)28-23-27-11-17(24)21(30-23)29-20-9-13(2)31-32-20/h11-12,14-15,19H,5-10,13,16H2,1-4H3,(H2,30,31,32,33,34);10-13,16,28H,6-9H2,1-5H3,(H3,29,30,31,32,33,34);9-12,15-16,27H,5-8H2,1-4H3,(H3,28,29,30,31,32,33);8-11,14-15H,4-7,26H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyHCXYJKHKIAXAGV-UHFFFAOYSA-N
MW2031.11 g/mol
LogP18.35
Rot. Bonds29

About 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone

2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone (PubChem CID 158442000) has the molecular formula C99H125Cl4F4N31O4 and a molecular weight of 2031.11 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone
PubChem CID158442000
Molecular FormulaC99H125Cl4F4N31O4
Molecular Weight2031.11 g/mol
Exact Mass2027.92
IUPAC Name2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCC(c2cc(F)c(Cc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.CNC(C)(C)C(=O)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.CNC(C)C(=O)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C(C)N)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C27H35ClFN7O.C25H32ClFN8O.C24H30ClFN8O.C23H28ClFN8O/c1-5-35(6-2)16-26(37)36-9-7-19(8-10-36)21-14-23(29)20(11-17(21)3)13-24-30-15-22(28)27(31-24)32-25-12-18(4)33-34-25;1-14-10-20(30-24-29-13-18(26)22(32-24)31-21-11-15(2)33-34-21)19(27)12-17(14)16-6-8-35(9-7-16)23(36)25(3,4)28-5;1-13-9-20(29-24-28-12-18(25)22(31-24)30-21-10-14(2)32-33-21)19(26)11-17(13)16-5-7-34(8-6-16)23(35)15(3)27-4;1-12-8-19(18(25)10-16(12)15-4-6-33(7-5-15)22(34)14(3)26)28-23-27-11-17(24)21(30-23)29-20-9-13(2)31-32-20/h11-12,14-15,19H,5-10,13,16H2,1-4H3,(H2,30,31,32,33,34);10-13,16,28H,6-9H2,1-5H3,(H3,29,30,31,32,33,34);9-12,15-16,27H,5-8H2,1-4H3,(H3,28,29,30,31,32,33);8-11,14-15H,4-7,26H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyHCXYJKHKIAXAGV-UHFFFAOYSA-N
XLogP18.35
TPSA436.61 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002031.11
LogP ≤ 518.35
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Analyze 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone?
The IUPAC name of 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone (CID 158442000) is 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone.
What is the SMILES notation for 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone?
The canonical SMILES for 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1CCC(c2cc(F)c(Cc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.CNC(C)(C)C(=O)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.CNC(C)C(=O)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C(C)N)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone?
The InChIKey is HCXYJKHKIAXAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN7O.C25H32ClFN8O.C24H30ClFN8O.C23H28ClFN8O/c1-5-35(6-2)16-26(37)36-9-7-19(8-10-36)21-14-23(29)20(11-17(21)3)13-24-30-15-22(28)27(31-24)32-25-12-18(4)33-34-25;1-14-10-20(30-24-29-13-18(26)22(32-24)31-21-11-15(2)33-34-21)19(27)12-17(14)16-6-8-35(9-7-16)23(36)25(3,4)28-5;1-13-9-20(29-24-28-12-18(25)22(31-24)30-21-10-14(2)32-33-21)19(26)11-17(13)16-5-7-34(8-6-16)23(35)15(3)27-4;1-12-8-19(18(25)10-16(12)15-4-6-33(7-5-15)22(34)14(3)26)28-23-27-11-17(24)21(30-23)29-20-9-13(2)31-32-20/h11-12,14-15,19H,5-10,13,16H2,1-4H3,(H2,30,31,32,33,34);10-13,16,28H,6-9H2,1-5H3,(H3,29,30,31,32,33,34);9-12,15-16,27H,5-8H2,1-4H3,(H3,28,29,30,31,32,33);8-11,14-15H,4-7,26H2,1-3H3,(H3,27,28,29,30,31,32).
What are the key properties of 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone?
2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone has a molecular weight of 2031.11 g/mol, XLogP of 18.35, 29 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-2-(diethylamino)ethanone is sourced from PubChem (CID 158442000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).