6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine

C27H29N6O5S2- — CID 58275524

About 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine

6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine (PubChem CID 58275524) has the molecular formula C27H29N6O5S2- and a molecular weight of 581.70 g/mol. Its IUPAC name is 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine
• PubChem CID: 58275524
• Molecular Formula: C27H29N6O5S2-
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.16
• IUPAC Name: 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine
• SMILES: COCc1ccc(-c2ccc3nc(NCc4ccc(NS(=O)[O-])cc4)nc(NC4(C)CC4)c3n2)cc1S(C)(=O)=O
• InChI: InChI=1S/C27H30N6O5S2/c1-27(12-13-27)32-25-24-22(30-26(31-25)28-15-17-4-8-20(9-5-17)33-39(34)35)11-10-21(29-24)18-6-7-19(16-38-2)23(14-18)40(3,36)37/h4-11,14,33H,12-13,15-16H2,1-3H3,(H,34,35)(H2,28,30,31,32)/p-1
• InChIKey: FBTCNPAIXYVFAL-UHFFFAOYSA-M
• XLogP: 4.02
• TPSA: 158.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine?

The IUPAC name of 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine (CID 58275524) is 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine.

What is the SMILES notation for 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine?

The canonical SMILES for 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine is COCc1ccc(-c2ccc3nc(NCc4ccc(NS(=O)[O-])cc4)nc(NC4(C)CC4)c3n2)cc1S(C)(=O)=O.

What is the InChIKey of 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine?

The InChIKey is FBTCNPAIXYVFAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30N6O5S2/c1-27(12-13-27)32-25-24-22(30-26(31-25)28-15-17-4-8-20(9-5-17)33-39(34)35)11-10-21(29-24)18-6-7-19(16-38-2)23(14-18)40(3,36)37/h4-11,14,33H,12-13,15-16H2,1-3H3,(H,34,35)(H2,28,30,31,32)/p-1.

What are the key properties of 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine?

6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine has a molecular weight of 581.70 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine is sourced from PubChem (CID 58275524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).