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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide

C95H116Cl4F5N31O3 — CID 161154805

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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide
SMILESCNC(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.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C25H30ClF2N7.C24H30ClFN8O.2C23H28ClFN8O/c1-14-9-21(30-24-29-12-20(26)23(32-24)31-22-10-16(3)33-34-22)15(2)8-19(14)17-4-6-35(7-5-17)13-18-11-25(18,27)28;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;1-13-9-19(18(25)11-16(13)15-3-6-33(7-4-15)8-5-20(26)34)28-23-27-12-17(24)22(30-23)29-21-10-14(2)31-32-21/h8-10,12,17-18H,4-7,11,13H2,1-3H3,(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);9-12,15H,3-8H2,1-2H3,(H2,26,34)(H3,27,28,29,30,31,32)
InChIKeyUPDSTUBQGNVFNQ-UHFFFAOYSA-N
MW1976.99 g/mol
LogP18.81
Rot. Bonds28

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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide

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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide (PubChem CID 161154805) has the molecular formula C95H116Cl4F5N31O3 and a molecular weight of 1976.99 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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide.

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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide
PubChem CID161154805
Molecular FormulaC95H116Cl4F5N31O3
Molecular Weight1976.99 g/mol
Exact Mass1973.86
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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide
SMILESCNC(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.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C25H30ClF2N7.C24H30ClFN8O.2C23H28ClFN8O/c1-14-9-21(30-24-29-12-20(26)23(32-24)31-22-10-16(3)33-34-22)15(2)8-19(14)17-4-6-35(7-5-17)13-18-11-25(18,27)28;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;1-13-9-19(18(25)11-16(13)15-3-6-33(7-4-15)8-5-20(26)34)28-23-27-12-17(24)22(30-23)29-21-10-14(2)31-32-21/h8-10,12,17-18H,4-7,11,13H2,1-3H3,(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);9-12,15H,3-8H2,1-2H3,(H2,26,34)(H3,27,28,29,30,31,32)
InChIKeyUPDSTUBQGNVFNQ-UHFFFAOYSA-N
XLogP18.81
TPSA442.32 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.99
LogP ≤ 518.81
H-Bond Donors ≤ 515
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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide 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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide?
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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide (CID 161154805) 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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide.
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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide?
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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide is 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.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(N)=O)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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide?
The InChIKey is UPDSTUBQGNVFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N7.C24H30ClFN8O.2C23H28ClFN8O/c1-14-9-21(30-24-29-12-20(26)23(32-24)31-22-10-16(3)33-34-22)15(2)8-19(14)17-4-6-35(7-5-17)13-18-11-25(18,27)28;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;1-13-9-19(18(25)11-16(13)15-3-6-33(7-4-15)8-5-20(26)34)28-23-27-12-17(24)22(30-23)29-21-10-14(2)31-32-21/h8-10,12,17-18H,4-7,11,13H2,1-3H3,(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);9-12,15H,3-8H2,1-2H3,(H2,26,34)(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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide?
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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide has a molecular weight of 1976.99 g/mol, XLogP of 18.81, 28 rotatable bonds, 15 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;5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;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;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 161154805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).