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

C49H60Cl2F2N16O2 — CID 87299691

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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)CN)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(=O)N5CCCC5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C27H34ClFN8O.C22H26ClFN8O/c1-17-13-23(31-27-30-16-21(28)26(33-27)32-24-14-18(2)34-35-24)22(29)15-20(17)19-5-10-36(11-6-19)12-7-25(38)37-8-3-4-9-37;1-12-7-18(17(24)9-15(12)14-3-5-32(6-4-14)20(33)10-25)27-22-26-11-16(23)21(29-22)28-19-8-13(2)30-31-19/h13-16,19H,3-12H2,1-2H3,(H3,30,31,32,33,34,35);7-9,11,14H,3-6,10,25H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeySAUGDAXODPGBQM-UHFFFAOYSA-N
MW1014.03 g/mol
LogP9.05
Rot. Bonds14

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

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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 87299691) has the molecular formula C49H60Cl2F2N16O2 and a molecular weight of 1014.03 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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID87299691
Molecular FormulaC49H60Cl2F2N16O2
Molecular Weight1014.03 g/mol
Exact Mass1012.44
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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)CN)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(=O)N5CCCC5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C27H34ClFN8O.C22H26ClFN8O/c1-17-13-23(31-27-30-16-21(28)26(33-27)32-24-14-18(2)34-35-24)22(29)15-20(17)19-5-10-36(11-6-19)12-7-25(38)37-8-3-4-9-37;1-12-7-18(17(24)9-15(12)14-3-5-32(6-4-14)20(33)10-25)27-22-26-11-16(23)21(29-22)28-19-8-13(2)30-31-19/h13-16,19H,3-12H2,1-2H3,(H3,30,31,32,33,34,35);7-9,11,14H,3-6,10,25H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeySAUGDAXODPGBQM-UHFFFAOYSA-N
XLogP9.05
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001014.03
LogP ≤ 59.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 87299691) 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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)CN)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(=O)N5CCCC5)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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SAUGDAXODPGBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN8O.C22H26ClFN8O/c1-17-13-23(31-27-30-16-21(28)26(33-27)32-24-14-18(2)34-35-24)22(29)15-20(17)19-5-10-36(11-6-19)12-7-25(38)37-8-3-4-9-37;1-12-7-18(17(24)9-15(12)14-3-5-32(6-4-14)20(33)10-25)27-22-26-11-16(23)21(29-22)28-19-8-13(2)30-31-19/h13-16,19H,3-12H2,1-2H3,(H3,30,31,32,33,34,35);7-9,11,14H,3-6,10,25H2,1-2H3,(H3,26,27,28,29,30,31).
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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 1014.03 g/mol, XLogP of 9.05, 14 rotatable bonds, 7 hydrogen bond donors, and 14 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]ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 87299691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).