5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

C28H36ClN7O4S — CID 129120301

About 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 129120301) has the molecular formula C28H36ClN7O4S and a molecular weight of 602.16 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
• PubChem CID: 129120301
• Molecular Formula: C28H36ClN7O4S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.22
• IUPAC Name: 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C28H36ClN7O4S/c1-19(2)41(37,38)27-24(5-4-10-30-27)32-26-22(29)18-31-28(34-26)33-23-7-6-21(17-25(23)39-3)35-11-8-20(9-12-35)36-13-15-40-16-14-36/h4-7,10,17-20H,8-9,11-16H2,1-3H3,(H2,31,32,33,34)
• InChIKey: LLCBZKZOXTXLJH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (CID 129120301) is 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1.

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

The InChIKey is LLCBZKZOXTXLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O4S/c1-19(2)41(37,38)27-24(5-4-10-30-27)32-26-22(29)18-31-28(34-26)33-23-7-6-21(17-25(23)39-3)35-11-8-20(9-12-35)36-13-15-40-16-14-36/h4-7,10,17-20H,8-9,11-16H2,1-3H3,(H2,31,32,33,34).

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

5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 602.16 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).