3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C94H104Cl4F3N29O2 — CID 159484651

IUPAC3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(C2CCNCC2)c(C)cc1Cc1ncc(Cl)c(Nc2ccc[nH]c2=O)n1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3F)ncc2Cl)no1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccnnc5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5cnccn5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/2C25H27ClFN9.C23H26ClN5O.C21H24ClFN6O/c1-15-9-22(31-25-30-13-20(26)24(33-25)32-23-10-16(2)34-35-23)21(27)11-19(15)17-3-7-36(8-4-17)14-18-12-28-5-6-29-18;1-15-9-22(31-25-28-13-20(26)24(33-25)32-23-10-16(2)34-35-23)21(27)11-19(15)18-4-7-36(8-5-18)14-17-3-6-29-30-12-17;1-14-11-18(16-5-8-25-9-6-16)15(2)10-17(14)12-21-27-13-19(24)22(29-21)28-20-4-3-7-26-23(20)30;1-12-8-18(17(23)10-15(12)14-4-6-29(3)7-5-14)25-21-24-11-16(22)20(27-21)26-19-9-13(2)30-28-19/h5-6,9-13,17H,3-4,7-8,14H2,1-2H3,(H3,30,31,32,33,34,35);3,6,9-13,18H,4-5,7-8,14H2,1-2H3,(H3,28,31,32,33,34,35);3-4,7,10-11,13,16,25H,5-6,8-9,12H2,1-2H3,(H,26,30)(H,27,28,29);8-11,14H,4-7H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyLXKVHTXFMWAXMJ-UHFFFAOYSA-N
MW1870.87 g/mol
LogP19.94
Rot. Bonds24

About 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 159484651) has the molecular formula C94H104Cl4F3N29O2 and a molecular weight of 1870.87 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID159484651
Molecular FormulaC94H104Cl4F3N29O2
Molecular Weight1870.87 g/mol
Exact Mass1867.76
IUPAC Name3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(C2CCNCC2)c(C)cc1Cc1ncc(Cl)c(Nc2ccc[nH]c2=O)n1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3F)ncc2Cl)no1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccnnc5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5cnccn5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/2C25H27ClFN9.C23H26ClN5O.C21H24ClFN6O/c1-15-9-22(31-25-30-13-20(26)24(33-25)32-23-10-16(2)34-35-23)21(27)11-19(15)17-3-7-36(8-4-17)14-18-12-28-5-6-29-18;1-15-9-22(31-25-28-13-20(26)24(33-25)32-23-10-16(2)34-35-23)21(27)11-19(15)18-4-7-36(8-5-18)14-17-3-6-29-30-12-17;1-14-11-18(16-5-8-25-9-6-16)15(2)10-17(14)12-21-27-13-19(24)22(29-21)28-20-4-3-7-26-23(20)30;1-12-8-18(17(23)10-15(12)14-4-6-29(3)7-5-14)25-21-24-11-16(22)20(27-21)26-19-9-13(2)30-28-19/h5-6,9-13,17H,3-4,7-8,14H2,1-2H3,(H3,30,31,32,33,34,35);3,6,9-13,18H,4-5,7-8,14H2,1-2H3,(H3,28,31,32,33,34,35);3-4,7,10-11,13,16,25H,5-6,8-9,12H2,1-2H3,(H,26,30)(H,27,28,29);8-11,14H,4-7H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyLXKVHTXFMWAXMJ-UHFFFAOYSA-N
XLogP19.94
TPSA376.89 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001870.87
LogP ≤ 519.94
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 159484651) is 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(C2CCNCC2)c(C)cc1Cc1ncc(Cl)c(Nc2ccc[nH]c2=O)n1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3F)ncc2Cl)no1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccnnc5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5cnccn5)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is LXKVHTXFMWAXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27ClFN9.C23H26ClN5O.C21H24ClFN6O/c1-15-9-22(31-25-30-13-20(26)24(33-25)32-23-10-16(2)34-35-23)21(27)11-19(15)17-3-7-36(8-4-17)14-18-12-28-5-6-29-18;1-15-9-22(31-25-28-13-20(26)24(33-25)32-23-10-16(2)34-35-23)21(27)11-19(15)18-4-7-36(8-5-18)14-17-3-6-29-30-12-17;1-14-11-18(16-5-8-25-9-6-16)15(2)10-17(14)12-21-27-13-19(24)22(29-21)28-20-4-3-7-26-23(20)30;1-12-8-18(17(23)10-15(12)14-4-6-29(3)7-5-14)25-21-24-11-16(22)20(27-21)26-19-9-13(2)30-28-19/h5-6,9-13,17H,3-4,7-8,14H2,1-2H3,(H3,30,31,32,33,34,35);3,6,9-13,18H,4-5,7-8,14H2,1-2H3,(H3,28,31,32,33,34,35);3-4,7,10-11,13,16,25H,5-6,8-9,12H2,1-2H3,(H,26,30)(H,27,28,29);8-11,14H,4-7H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 1870.87 g/mol, XLogP of 19.94, 24 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[(2,5-dimethyl-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-1H-pyridin-2-one;5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159484651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).