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

C30H40ClN7O2S — CID 126747211

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

5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 126747211) has the molecular formula C30H40ClN7O2S and a molecular weight of 598.22 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 126747211
• Molecular Formula: C30H40ClN7O2S
• Molecular Weight: 598.22 g/mol
• Exact Mass: 597.27
• IUPAC Name: 5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-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(OC2CC2)cc1C1CCC(NC2CC2)CC1
• InChI: InChI=1S/C30H40ClN7O2S/c1-17(2)41(39)29-26(16-38(4)37-29)34-28-24(31)15-32-30(36-28)35-25-13-18(3)23(14-27(25)40-22-11-12-22)19-5-7-20(8-6-19)33-21-9-10-21/h13-17,19-22,33H,5-12H2,1-4H3,(H2,32,34,35,36)
• InChIKey: KLNXOXOHCLUHNT-UHFFFAOYSA-N
• XLogP: 6.49
• 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	598.22
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 126747211) is 5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-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(OC2CC2)cc1C1CCC(NC2CC2)CC1.

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

The InChIKey is KLNXOXOHCLUHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O2S/c1-17(2)41(39)29-26(16-38(4)37-29)34-28-24(31)15-32-30(36-28)35-25-13-18(3)23(14-27(25)40-22-11-12-22)19-5-7-20(8-6-19)33-21-9-10-21/h13-17,19-22,33H,5-12H2,1-4H3,(H2,32,34,35,36).

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

5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 598.22 g/mol, XLogP of 6.49, 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-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126747211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).