5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine

C30H44ClN7O2S — CID 144966485

About 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 144966485) has the molecular formula C30H44ClN7O2S and a molecular weight of 602.25 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 144966485
• Molecular Formula: C30H44ClN7O2S
• Molecular Weight: 602.25 g/mol
• Exact Mass: 601.30
• IUPAC Name: 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(NC(C)C)CC1
• InChI: InChI=1S/C30H44ClN7O2S/c1-17(2)33-22-11-9-21(10-12-22)23-14-27(40-18(3)4)25(13-20(23)7)35-30-32-15-24(31)28(36-30)34-26-16-38(8)37-29(26)41(39)19(5)6/h13-19,21-22,33H,9-12H2,1-8H3,(H2,32,34,35,36)
• InChIKey: JWRBDJMPSZKOCD-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.25
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 144966485) is 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(NC(C)C)CC1.

What is the InChIKey of 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is JWRBDJMPSZKOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClN7O2S/c1-17(2)33-22-11-9-21(10-12-22)23-14-27(40-18(3)4)25(13-20(23)7)35-30-32-15-24(31)28(36-30)34-26-16-38(8)37-29(26)41(39)19(5)6/h13-19,21-22,33H,9-12H2,1-8H3,(H2,32,34,35,36).

What are the key properties of 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 602.25 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 144966485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).