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

C25H30ClF2N7 — CID 58255081

About 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

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 (PubChem CID 58255081) has the molecular formula C25H30ClF2N7 and a molecular weight of 502.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58255081
• Molecular Formula: C25H30ClF2N7
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.22
• IUPAC Name: 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
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C25H30ClF2N7/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/h8-10,12,17-18H,4-7,11,13H2,1-3H3,(H3,29,30,31,32,33,34)
• InChIKey: LZBXPRDFFCHBAJ-UHFFFAOYSA-N
• XLogP: 6.10
• 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	502.01
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 58255081) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3C)ncc2Cl)n[nH]1.

What is the InChIKey of 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?

The InChIKey is LZBXPRDFFCHBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N7/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/h8-10,12,17-18H,4-7,11,13H2,1-3H3,(H3,29,30,31,32,33,34).

What are the key properties of 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?

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 has a molecular weight of 502.01 g/mol, XLogP of 6.10, 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-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58255081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).