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

C31H32ClF2N7OS — CID 167467350

IUPAC2-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
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)cc2n1.F[C@@H]1CC2CCCN2C1
InChIInChI=1S/C24H20ClFN6OS.C7H12FN/c1-33-24-30-19-7-14(13-4-5-18(26)21-20(13)16(8-27)22(28)34-21)17(25)6-15(19)23(31-24)32-9-11-2-3-12(10-32)29-11;8-6-4-7-2-1-3-9(7)5-6/h4-7,11-12,29H,2-3,9-10,28H2,1H3;6-7H,1-5H2/t;6-,7?/m.1/s1
InChIKeyQCLAMFBBCXPZOY-KXEXVYKCSA-N
MW624.16 g/mol
LogP5.90
Rot. Bonds3

About 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

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 (PubChem CID 167467350) has the molecular formula C31H32ClF2N7OS and a molecular weight of 624.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167467350
Molecular FormulaC31H32ClF2N7OS
Molecular Weight624.16 g/mol
Exact Mass623.20
IUPAC Name2-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
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)cc2n1.F[C@@H]1CC2CCCN2C1
InChIInChI=1S/C24H20ClFN6OS.C7H12FN/c1-33-24-30-19-7-14(13-4-5-18(26)21-20(13)16(8-27)22(28)34-21)17(25)6-15(19)23(31-24)32-9-11-2-3-12(10-32)29-11;8-6-4-7-2-1-3-9(7)5-6/h4-7,11-12,29H,2-3,9-10,28H2,1H3;6-7H,1-5H2/t;6-,7?/m.1/s1
InChIKeyQCLAMFBBCXPZOY-KXEXVYKCSA-N
XLogP5.90
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.16
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-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-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
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-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
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
2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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 170767809
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)cc2n1.F[C@@H]1CC2CCCN2C1.
What is the InChIKey of 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?
The InChIKey is QCLAMFBBCXPZOY-KXEXVYKCSA-N. The full InChI is InChI=1S/C24H20ClFN6OS.C7H12FN/c1-33-24-30-19-7-14(13-4-5-18(26)21-20(13)16(8-27)22(28)34-21)17(25)6-15(19)23(31-24)32-9-11-2-3-12(10-32)29-11;8-6-4-7-2-1-3-9(7)5-6/h4-7,11-12,29H,2-3,9-10,28H2,1H3;6-7H,1-5H2/t;6-,7?/m.1/s1.
What are the key properties of 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?
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 has a molecular weight of 624.16 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167467350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).