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

C24H29ClF3N7 — CID 44611637

About 5-chloro-2-N-[2,5-dimethyl-4-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44611637) has the molecular formula C24H29ClF3N7 and a molecular weight of 507.99 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 44611637
• Molecular Formula: C24H29ClF3N7
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.21
• IUPAC Name: 5-chloro-2-N-[2,5-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(F)(F)F)CC4)cc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C24H29ClF3N7/c1-14-11-20(30-23-29-13-19(25)22(32-23)31-21-12-16(3)33-34-21)15(2)10-18(14)17-4-7-35(8-5-17)9-6-24(26,27)28/h10-13,17H,4-9H2,1-3H3,(H3,29,30,31,32,33,34)
• InChIKey: AYMMGLQYNWPMSQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44611637) is 5-chloro-2-N-[2,5-dimethyl-4-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CCC(F)(F)F)CC4)cc3C)ncc2Cl)n[nH]1.

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

The InChIKey is AYMMGLQYNWPMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N7/c1-14-11-20(30-23-29-13-19(25)22(32-23)31-21-12-16(3)33-34-21)15(2)10-18(14)17-4-7-35(8-5-17)9-6-24(26,27)28/h10-13,17H,4-9H2,1-3H3,(H3,29,30,31,32,33,34).

What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 507.99 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2,5-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44611637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).