4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C31H34ClF3N6OS — CID 162743303

IUPAC4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C24H22ClF2N5OS.C7H12FN/c1-10-17-13(5-6-16(26)21(17)34-22(10)28)18-15(25)7-14-20(19(18)27)30-24(33-2)31-23(14)32-8-11-3-4-12(9-32)29-11;8-6-4-7-2-1-3-9(7)5-6/h5-7,11-12,29H,3-4,8-9,28H2,1-2H3;6-7H,1-5H2
InChIKeyHRPWIXMNSLJZME-UHFFFAOYSA-N
MW631.17 g/mol
LogP6.48
Rot. Bonds3

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 162743303) has the molecular formula C31H34ClF3N6OS and a molecular weight of 631.17 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID162743303
Molecular FormulaC31H34ClF3N6OS
Molecular Weight631.17 g/mol
Exact Mass630.22
IUPAC Name4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C24H22ClF2N5OS.C7H12FN/c1-10-17-13(5-6-16(26)21(17)34-22(10)28)18-15(25)7-14-20(19(18)27)30-24(33-2)31-23(14)32-8-11-3-4-12(9-32)29-11;8-6-4-7-2-1-3-9(7)5-6/h5-7,11-12,29H,3-4,8-9,28H2,1-2H3;6-7H,1-5H2
InChIKeyHRPWIXMNSLJZME-UHFFFAOYSA-N
XLogP6.48
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.17
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-7-(4-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazoline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 166102808
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167467350
2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 164878384
2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168995718
2-amino-4-[6-chloro-4-(5-cyclopropyl-1,4-oxazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170967503
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-thiomorpholin-4-yl-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767493
2-amino-4-[4-(5-azaspiro[2.3]hexan-5-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768566
2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167467308
[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168995695
4-[4-(4-acetylpiperazin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768205
2-amino-7-fluoro-4-[8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767495
N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767283

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 162743303) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C)c34)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is HRPWIXMNSLJZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5OS.C7H12FN/c1-10-17-13(5-6-16(26)21(17)34-22(10)28)18-15(25)7-14-20(19(18)27)30-24(33-2)31-23(14)32-8-11-3-4-12(9-32)29-11;8-6-4-7-2-1-3-9(7)5-6/h5-7,11-12,29H,3-4,8-9,28H2,1-2H3;6-7H,1-5H2.
What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 631.17 g/mol, XLogP of 6.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 162743303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).