5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C26H30ClN9 — CID 90867539

About 5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)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-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 90867539) has the molecular formula C26H30ClN9 and a molecular weight of 504.04 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)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-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 90867539
• Molecular Formula: C26H30ClN9
• Molecular Weight: 504.04 g/mol
• Exact Mass: 503.23
• IUPAC Name: 5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: Cc1ccc(N2CCC(c3cc(C)c(Nc4ncc(Cl)c(Nc5cc(C)[nH]n5)n4)cc3C)CC2)nn1
• InChI: InChI=1S/C26H30ClN9/c1-15-12-22(29-26-28-14-21(27)25(31-26)30-23-13-18(4)33-34-23)16(2)11-20(15)19-7-9-36(10-8-19)24-6-5-17(3)32-35-24/h5-6,11-14,19H,7-10H2,1-4H3,(H3,28,29,30,31,33,34)
• InChIKey: VVXRBMGCDPYCFW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.04
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)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-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 90867539) is 5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)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-(6-methylpyridazin-3-yl)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-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1ccc(N2CCC(c3cc(C)c(Nc4ncc(Cl)c(Nc5cc(C)[nH]n5)n4)cc3C)CC2)nn1.

What is the InChIKey of 5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is VVXRBMGCDPYCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN9/c1-15-12-22(29-26-28-14-21(27)25(31-26)30-23-13-18(4)33-34-23)16(2)11-20(15)19-7-9-36(10-8-19)24-6-5-17(3)32-35-24/h5-6,11-14,19H,7-10H2,1-4H3,(H3,28,29,30,31,33,34).

What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)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-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 504.04 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90867539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).