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

C31H44ClN7O2S — CID 144966569

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

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 144966569) has the molecular formula C31H44ClN7O2S and a molecular weight of 614.26 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 144966569
• Molecular Formula: C31H44ClN7O2S
• Molecular Weight: 614.26 g/mol
• Exact Mass: 613.30
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-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(N(C)C(C)C)CC1
• InChI: InChI=1S/C31H44ClN7O2S/c1-18(2)39(7)22-10-8-21(9-11-22)24-15-28(41-23-12-13-23)26(14-20(24)5)35-31-33-16-25(32)29(36-31)34-27-17-38(6)37-30(27)42(40)19(3)4/h14-19,21-23H,8-13H2,1-7H3,(H2,33,34,35,36)
• InChIKey: PEAZBZXBEDAFQC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.26
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 144966569) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-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(N(C)C(C)C)CC1.

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

The InChIKey is PEAZBZXBEDAFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN7O2S/c1-18(2)39(7)22-10-8-21(9-11-22)24-15-28(41-23-12-13-23)26(14-20(24)5)35-31-33-16-25(32)29(36-31)34-27-17-38(6)37-30(27)42(40)19(3)4/h14-19,21-23H,8-13H2,1-7H3,(H2,33,34,35,36).

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

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 614.26 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 144966569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).