5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

C27H36ClN7O3S — CID 129120338

About 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 129120338) has the molecular formula C27H36ClN7O3S and a molecular weight of 574.15 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
• PubChem CID: 129120338
• Molecular Formula: C27H36ClN7O3S
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.23
• IUPAC Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C27H36ClN7O3S/c1-17(2)39(36,37)26-21(8-7-11-29-26)31-25-20(28)16-30-27(33-25)32-22-14-18(3)23(15-24(22)38-6)35-12-9-19(10-13-35)34(4)5/h7-8,11,14-17,19H,9-10,12-13H2,1-6H3,(H2,30,31,32,33)
• InChIKey: SKIHVNFIZKUPKD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (CID 129120338) is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?

The InChIKey is SKIHVNFIZKUPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O3S/c1-17(2)39(36,37)26-21(8-7-11-29-26)31-25-20(28)16-30-27(33-25)32-22-14-18(3)23(15-24(22)38-6)35-12-9-19(10-13-35)34(4)5/h7-8,11,14-17,19H,9-10,12-13H2,1-6H3,(H2,30,31,32,33).

What are the key properties of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 574.15 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).