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

C31H44ClN7O3S — CID 118549502

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

5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549502) has the molecular formula C31H44ClN7O3S and a molecular weight of 630.26 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 118549502
• Molecular Formula: C31H44ClN7O3S
• Molecular Weight: 630.26 g/mol
• Exact Mass: 629.29
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: CCN(CC)C1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1
• InChI: InChI=1S/C31H44ClN7O3S/c1-7-39(8-2)22-11-9-21(10-12-22)24-16-28(42-23-13-14-23)26(15-20(24)5)35-31-33-17-25(32)29(36-31)34-27-18-38(6)37-30(27)43(40,41)19(3)4/h15-19,21-23H,7-14H2,1-6H3,(H2,33,34,35,36)
• InChIKey: WSOBXSNTAZSKJF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.26
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549502) is 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is CCN(CC)C1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.

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

The InChIKey is WSOBXSNTAZSKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN7O3S/c1-7-39(8-2)22-11-9-21(10-12-22)24-16-28(42-23-13-14-23)26(15-20(24)5)35-31-33-17-25(32)29(36-31)34-27-18-38(6)37-30(27)43(40,41)19(3)4/h15-19,21-23H,7-14H2,1-6H3,(H2,33,34,35,36).

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

5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 630.26 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).