5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C27H31ClN8 — CID 58255001

About 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 58255001) has the molecular formula C27H31ClN8 and a molecular weight of 503.05 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 58255001
• Molecular Formula: C27H31ClN8
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.24
• IUPAC Name: 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccncc5)CC4)cc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C27H31ClN8/c1-17-13-24(31-27-30-15-23(28)26(33-27)32-25-14-19(3)34-35-25)18(2)12-22(17)21-6-10-36(11-7-21)16-20-4-8-29-9-5-20/h4-5,8-9,12-15,21H,6-7,10-11,16H2,1-3H3,(H3,30,31,32,33,34,35)
• InChIKey: VMVXSCFUHDPKGS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 58255001) is 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccncc5)CC4)cc3C)ncc2Cl)n[nH]1.

What is the InChIKey of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is VMVXSCFUHDPKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8/c1-17-13-24(31-27-30-15-23(28)26(33-27)32-25-14-19(3)34-35-25)18(2)12-22(17)21-6-10-36(11-7-21)16-20-4-8-29-9-5-20/h4-5,8-9,12-15,21H,6-7,10-11,16H2,1-3H3,(H3,30,31,32,33,34,35).

What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 503.05 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58255001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).