6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine

C30H30ClF3N6OS — CID 169156237

About 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine (PubChem CID 169156237) has the molecular formula C30H30ClF3N6OS and a molecular weight of 615.13 g/mol. Its IUPAC name is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine
• PubChem CID: 169156237
• Molecular Formula: C30H30ClF3N6OS
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.18
• IUPAC Name: 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine
• SMILES: COc1ncc(Cl)cc1SNc1ccc(F)c(-c2ccc3nc(NC4CCC(N5CCC(F)C5)CC4)ncc3c2)c1F
• InChI: InChI=1S/C30H30ClF3N6OS/c1-41-29-26(13-19(31)15-35-29)42-39-25-9-7-23(33)27(28(25)34)17-2-8-24-18(12-17)14-36-30(38-24)37-21-3-5-22(6-4-21)40-11-10-20(32)16-40/h2,7-9,12-15,20-22,39H,3-6,10-11,16H2,1H3,(H,36,37,38)
• InChIKey: KEBPQOBAMZWEDY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine?

The IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine (CID 169156237) is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine.

What is the SMILES notation for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine?

The canonical SMILES for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine is COc1ncc(Cl)cc1SNc1ccc(F)c(-c2ccc3nc(NC4CCC(N5CCC(F)C5)CC4)ncc3c2)c1F.

What is the InChIKey of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine?

The InChIKey is KEBPQOBAMZWEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6OS/c1-41-29-26(13-19(31)15-35-29)42-39-25-9-7-23(33)27(28(25)34)17-2-8-24-18(12-17)14-36-30(38-24)37-21-3-5-22(6-4-21)40-11-10-20(32)16-40/h2,7-9,12-15,20-22,39H,3-6,10-11,16H2,1H3,(H,36,37,38).

What are the key properties of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine?

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine has a molecular weight of 615.13 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine is sourced from PubChem (CID 169156237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).