1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C27H27F3N6S — CID 169156239

About 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 169156239) has the molecular formula C27H27F3N6S and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• PubChem CID: 169156239
• Molecular Formula: C27H27F3N6S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.20
• IUPAC Name: 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• SMILES: CN(C)C1CCC(Nc2ncc3cc(-c4c(F)ccc(NSc5cncc(F)c5)c4F)ccc3n2)CC1
• InChI: InChI=1S/C27H27F3N6S/c1-36(2)20-6-4-19(5-7-20)33-27-32-13-17-11-16(3-9-23(17)34-27)25-22(29)8-10-24(26(25)30)35-37-21-12-18(28)14-31-15-21/h3,8-15,19-20,35H,4-7H2,1-2H3,(H,32,33,34)
• InChIKey: XUZGOZMHBFTQNU-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The IUPAC name of 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 169156239) is 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncc3cc(-c4c(F)ccc(NSc5cncc(F)c5)c4F)ccc3n2)CC1.

What is the InChIKey of 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The InChIKey is XUZGOZMHBFTQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6S/c1-36(2)20-6-4-19(5-7-20)33-27-32-13-17-11-16(3-9-23(17)34-27)25-22(29)8-10-24(26(25)30)35-37-21-12-18(28)14-31-15-21/h3,8-15,19-20,35H,4-7H2,1-2H3,(H,32,33,34).

What are the key properties of 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 524.62 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 169156239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).