6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine

C25H31ClF3N7O — CID 164878572

About 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine

6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine (PubChem CID 164878572) has the molecular formula C25H31ClF3N7O and a molecular weight of 538.02 g/mol. Its IUPAC name is 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine
• PubChem CID: 164878572
• Molecular Formula: C25H31ClF3N7O
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.22
• IUPAC Name: 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cc(C)cc(N)n3)c(F)c2n1
• InChI: InChI=1S/C20H20ClF3N6O.C5H11N/c1-10-5-13(27-14(25)6-10)15-12(21)7-11-17(16(15)22)28-19(31-2)29-18(11)30-4-3-26-8-20(23,24)9-30;1-6-4-2-3-5-6/h5-7,26H,3-4,8-9H2,1-2H3,(H2,25,27);2-5H2,1H3
• InChIKey: XEEMLDGRMDTKNW-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine?

The IUPAC name of 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine (CID 164878572) is 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine.

What is the SMILES notation for 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine?

The canonical SMILES for 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine is CN1CCCC1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cc(C)cc(N)n3)c(F)c2n1.

What is the InChIKey of 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine?

The InChIKey is XEEMLDGRMDTKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O.C5H11N/c1-10-5-13(27-14(25)6-10)15-12(21)7-11-17(16(15)22)28-19(31-2)29-18(11)30-4-3-26-8-20(23,24)9-30;1-6-4-2-3-5-6/h5-7,26H,3-4,8-9H2,1-2H3,(H2,25,27);2-5H2,1H3.

What are the key properties of 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine?

6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine has a molecular weight of 538.02 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine is sourced from PubChem (CID 164878572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).