5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine

C30H36N6O5S — CID 130474317

About 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine

5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine (PubChem CID 130474317) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine.

Molecular Properties

• Compound Name: 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine
• PubChem CID: 130474317
• Molecular Formula: C30H36N6O5S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.25
• IUPAC Name: 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine
• SMILES: COc1ccc(CNc2ncc(Nc3cc(S(C)(=O)=O)c(OC)nc3C(C)C)c(NCc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C30H36N6O5S/c1-19(2)27-24(15-26(42(6,37)38)29(35-27)41-5)34-25-18-33-30(32-17-21-9-13-23(40-4)14-10-21)36-28(25)31-16-20-7-11-22(39-3)12-8-20/h7-15,18-19,34H,16-17H2,1-6H3,(H2,31,32,33,36)
• InChIKey: GGRUSPFVKZCCHW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 136.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine?

The IUPAC name of 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine (CID 130474317) is 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine.

What is the SMILES notation for 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine?

The canonical SMILES for 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine is COc1ccc(CNc2ncc(Nc3cc(S(C)(=O)=O)c(OC)nc3C(C)C)c(NCc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine?

The InChIKey is GGRUSPFVKZCCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5S/c1-19(2)27-24(15-26(42(6,37)38)29(35-27)41-5)34-25-18-33-30(32-17-21-9-13-23(40-4)14-10-21)36-28(25)31-16-20-7-11-22(39-3)12-8-20/h7-15,18-19,34H,16-17H2,1-6H3,(H2,31,32,33,36).

What are the key properties of 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine?

5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine has a molecular weight of 592.72 g/mol, XLogP of 5.39, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 130474317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).