4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine

C26H23F2N7O4S — CID 71207955

About 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine

4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine (PubChem CID 71207955) has the molecular formula C26H23F2N7O4S and a molecular weight of 567.58 g/mol. Its IUPAC name is 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine
• PubChem CID: 71207955
• Molecular Formula: C26H23F2N7O4S
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.15
• IUPAC Name: 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine
• SMILES: COc1ccc(CC(F)CCN(c2ccc(C#N)c(NC(=O)c3ccnc4c(N)ncnc34)c2F)S(=O)O)cc1
• InChI: InChI=1S/C26H23F2N7O4S/c1-39-18-5-2-15(3-6-18)12-17(27)9-11-35(40(37)38)20-7-4-16(13-29)22(21(20)28)34-26(36)19-8-10-31-24-23(19)32-14-33-25(24)30/h2-8,10,14,17H,9,11-12H2,1H3,(H,34,36)(H,37,38)(H2,30,32,33)
• InChIKey: DQBNWVMEKDNBHR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 167.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine?

The IUPAC name of 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine (CID 71207955) is 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine.

What is the SMILES notation for 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine?

The canonical SMILES for 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine is COc1ccc(CC(F)CCN(c2ccc(C#N)c(NC(=O)c3ccnc4c(N)ncnc34)c2F)S(=O)O)cc1.

What is the InChIKey of 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine?

The InChIKey is DQBNWVMEKDNBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O4S/c1-39-18-5-2-15(3-6-18)12-17(27)9-11-35(40(37)38)20-7-4-16(13-29)22(21(20)28)34-26(36)19-8-10-31-24-23(19)32-14-33-25(24)30/h2-8,10,14,17H,9,11-12H2,1H3,(H,34,36)(H,37,38)(H2,30,32,33).

What are the key properties of 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine?

4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine has a molecular weight of 567.58 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine is sourced from PubChem (CID 71207955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).