5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine

C25H32ClN7O — CID 118549905

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549905) has the molecular formula C25H32ClN7O and a molecular weight of 482.03 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 118549905
• Molecular Formula: C25H32ClN7O
• Molecular Weight: 482.03 g/mol
• Exact Mass: 481.24
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C)n2)c(OC2CC2)cc1C1CCN(C)CC1
• InChI: InChI=1S/C25H32ClN7O/c1-15-11-21(23(34-18-5-6-18)12-19(15)17-7-9-32(3)10-8-17)29-25-27-13-20(26)24(30-25)28-22-14-33(4)31-16(22)2/h11-14,17-18H,5-10H2,1-4H3,(H2,27,28,29,30)
• InChIKey: GGUCMTWFMRQBJP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.03
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549905) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C)n2)c(OC2CC2)cc1C1CCN(C)CC1.

What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is GGUCMTWFMRQBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O/c1-15-11-21(23(34-18-5-6-18)12-19(15)17-7-9-32(3)10-8-17)29-25-27-13-20(26)24(30-25)28-22-14-33(4)31-16(22)2/h11-14,17-18H,5-10H2,1-4H3,(H2,27,28,29,30).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 482.03 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).