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

C28H31ClF3N7O — CID 164878837

IUPAC8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cccc4ccc(N)nc34)c(F)c2n1
InChIInChI=1S/C23H20ClF3N6O.C5H11N/c1-34-22-31-20-14(21(32-22)33-8-7-29-10-23(26,27)11-33)9-15(24)17(18(20)25)13-4-2-3-12-5-6-16(28)30-19(12)13;1-6-4-2-3-5-6/h2-6,9,29H,7-8,10-11H2,1H3,(H2,28,30);2-5H2,1H3
InChIKeyQLTVUUGINWDPQH-UHFFFAOYSA-N
MW574.05 g/mol
LogP4.99
Rot. Bonds3

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

8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine (PubChem CID 164878837) has the molecular formula C28H31ClF3N7O and a molecular weight of 574.05 g/mol. Its IUPAC name is 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine.

Molecular Properties

Compound Name8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine
PubChem CID164878837
Molecular FormulaC28H31ClF3N7O
Molecular Weight574.05 g/mol
Exact Mass573.22
IUPAC Name8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cccc4ccc(N)nc34)c(F)c2n1
InChIInChI=1S/C23H20ClF3N6O.C5H11N/c1-34-22-31-20-14(21(32-22)33-8-7-29-10-23(26,27)11-33)9-15(24)17(18(20)25)13-4-2-3-12-5-6-16(28)30-19(12)13;1-6-4-2-3-5-6/h2-6,9,29H,7-8,10-11H2,1H3,(H2,28,30);2-5H2,1H3
InChIKeyQLTVUUGINWDPQH-UHFFFAOYSA-N
XLogP4.99
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.05
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)quinazolin-4-amine
CID 25178131
6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178342
6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25179122
N'-(2-chloro-6-methylindolo[2,3-b]quinolin-11-yl)ethane-1,2-diamine
CID 70696738
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-diethylethane-1,2-diamine
CID 121453082
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453145
2-chloro-11-(4-methylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline
CID 42637661
2-N-(4-chloro-3-fluorophenyl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine;dihydrochloride
CID 137655715
N-(2-chloro-6-methylindolo[2,3-b]quinolin-11-yl)-N',N'-dimethylethane-1,2-diamine
CID 70686369
N-[6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 121453042
N''-{6-chloro-2-[(E)-2-(3,4-difluorophenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453167
US11236068, Example 19
CID 146624830

Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine?
The IUPAC name of 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine (CID 164878837) is 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine.
What is the SMILES notation for 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine?
The canonical SMILES for 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine is CN1CCCC1.COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cccc4ccc(N)nc34)c(F)c2n1.
What is the InChIKey of 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine?
The InChIKey is QLTVUUGINWDPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O.C5H11N/c1-34-22-31-20-14(21(32-22)33-8-7-29-10-23(26,27)11-33)9-15(24)17(18(20)25)13-4-2-3-12-5-6-16(28)30-19(12)13;1-6-4-2-3-5-6/h2-6,9,29H,7-8,10-11H2,1H3,(H2,28,30);2-5H2,1H3.
What are the key properties of 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine?
8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine has a molecular weight of 574.05 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine is sourced from PubChem (CID 164878837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).