2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C31H30F3N5O2S — CID 168995713

IUPAC2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCc1cc2c(OC3CCCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(N)c(C#N)c12
InChIInChI=1S/C31H30F3N5O2S/c1-16-11-20-26(25(34)23(16)19-7-8-22(33)27-24(19)21(13-35)28(36)42-27)37-30(38-29(20)41-18-5-2-3-6-18)40-15-31-9-4-10-39(31)14-17(32)12-31/h7-8,11,17-18H,2-6,9-10,12,14-15,36H2,1H3/t17-,31+/m1/s1
InChIKeyDHENZBYKWHRYPN-INZIPBBXSA-N
MW593.68 g/mol
LogP6.83
Rot. Bonds6

About 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168995713) has the molecular formula C31H30F3N5O2S and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID168995713
Molecular FormulaC31H30F3N5O2S
Molecular Weight593.68 g/mol
Exact Mass593.21
IUPAC Name2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCc1cc2c(OC3CCCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(N)c(C#N)c12
InChIInChI=1S/C31H30F3N5O2S/c1-16-11-20-26(25(34)23(16)19-7-8-22(33)27-24(19)21(13-35)28(36)42-27)37-30(38-29(20)41-18-5-2-3-6-18)40-15-31-9-4-10-39(31)14-17(32)12-31/h7-8,11,17-18H,2-6,9-10,12,14-15,36H2,1H3/t17-,31+/m1/s1
InChIKeyDHENZBYKWHRYPN-INZIPBBXSA-N
XLogP6.83
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 168976772
2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170020432
2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-[(2R,3S)-3-methylaziridine-2-carbonyl]piperidin-4-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 168996061
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 168976647
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 168976724
2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171773082
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(2,2,2-trifluoroethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766824
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166080555
2-amino-4-[4-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176778755
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,3R)-3-hydroxy-2-methylpiperidin-1-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170767713
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[2-(methoxymethyl)azetidin-1-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170768635
2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-hydroxyazepan-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169153602

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168995713) is 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is Cc1cc2c(OC3CCCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(N)c(C#N)c12.
What is the InChIKey of 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is DHENZBYKWHRYPN-INZIPBBXSA-N. The full InChI is InChI=1S/C31H30F3N5O2S/c1-16-11-20-26(25(34)23(16)19-7-8-22(33)27-24(19)21(13-35)28(36)42-27)37-30(38-29(20)41-18-5-2-3-6-18)40-15-31-9-4-10-39(31)14-17(32)12-31/h7-8,11,17-18H,2-6,9-10,12,14-15,36H2,1H3/t17-,31+/m1/s1.
What are the key properties of 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 593.68 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-cyclopentyloxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).