1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile

C29H29ClF5N7O2 — CID 172556470

IUPAC1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile
SMILESCOc1cc(N)nc(-c2c(Cl)cc3c(N4CCC(C#N)CC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C29H29ClF5N7O2/c1-43-19-10-20(37)38-25(22(19)29(33,34)35)21-18(30)9-17-24(23(21)32)39-27(40-26(17)41-7-3-15(12-36)4-8-41)44-14-28-5-2-6-42(28)13-16(31)11-28/h9-10,15-16H,2-8,11,13-14H2,1H3,(H2,37,38)/t16-,28+/m1/s1
InChIKeyRXVYAIZRWDCMDG-HJWYETAXSA-N
MW638.04 g/mol
LogP5.79
Rot. Bonds6

About 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile

1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile (PubChem CID 172556470) has the molecular formula C29H29ClF5N7O2 and a molecular weight of 638.04 g/mol. Its IUPAC name is 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile
PubChem CID172556470
Molecular FormulaC29H29ClF5N7O2
Molecular Weight638.04 g/mol
Exact Mass637.20
IUPAC Name1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile
SMILESCOc1cc(N)nc(-c2c(Cl)cc3c(N4CCC(C#N)CC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C29H29ClF5N7O2/c1-43-19-10-20(37)38-25(22(19)29(33,34)35)21-18(30)9-17-24(23(21)32)39-27(40-26(17)41-7-3-15(12-36)4-8-41)44-14-28-5-2-6-42(28)13-16(31)11-28/h9-10,15-16H,2-8,11,13-14H2,1H3,(H2,37,38)/t16-,28+/m1/s1
InChIKeyRXVYAIZRWDCMDG-HJWYETAXSA-N
XLogP5.79
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.04
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile with MolForge

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Related Compounds

(2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile
CID 172556397
1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile
CID 172556387
6-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine
CID 171454004
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine
CID 171454152
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine
CID 174230616
1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
CID 167468791
6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
CID 176991859
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-propan-2-ylpyridin-2-amine
CID 167161949
6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 177213383
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170623930
4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167161512
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
CID 170793416

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile (CID 172556470) is 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile is COc1cc(N)nc(-c2c(Cl)cc3c(N4CCC(C#N)CC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile?
The InChIKey is RXVYAIZRWDCMDG-HJWYETAXSA-N. The full InChI is InChI=1S/C29H29ClF5N7O2/c1-43-19-10-20(37)38-25(22(19)29(33,34)35)21-18(30)9-17-24(23(21)32)39-27(40-26(17)41-7-3-15(12-36)4-8-41)44-14-28-5-2-6-42(28)13-16(31)11-28/h9-10,15-16H,2-8,11,13-14H2,1H3,(H2,37,38)/t16-,28+/m1/s1.
What are the key properties of 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile?
1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile has a molecular weight of 638.04 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 172556470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).