6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C31H33ClF4N7O+ — CID 170793290

IUPAC6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2c(Cl)cc3c([N+]4=CC5CC=C(C4)N5)nc(OCC4(CN5CCCCC5)CC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C31H33ClF4N7O/c1-17-11-22(37)39-27(24(17)31(34,35)36)23-21(32)12-20-26(25(23)33)40-29(41-28(20)43-13-18-5-6-19(14-43)38-18)44-16-30(7-8-30)15-42-9-3-2-4-10-42/h5,11-12,14,19,38H,2-4,6-10,13,15-16H2,1H3,(H2,37,39)/q+1
InChIKeyCUXOMVXTIKQHAR-UHFFFAOYSA-N
MW631.10 g/mol
LogP6.01
Rot. Bonds7

About 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170793290) has the molecular formula C31H33ClF4N7O+ and a molecular weight of 631.10 g/mol. Its IUPAC name is 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170793290
Molecular FormulaC31H33ClF4N7O+
Molecular Weight631.10 g/mol
Exact Mass630.24
IUPAC Name6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2c(Cl)cc3c([N+]4=CC5CC=C(C4)N5)nc(OCC4(CN5CCCCC5)CC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C31H33ClF4N7O/c1-17-11-22(37)39-27(24(17)31(34,35)36)23-21(32)12-20-26(25(23)33)40-29(41-28(20)43-13-18-5-6-19(14-43)38-18)44-16-30(7-8-30)15-42-9-3-2-4-10-42/h5,11-12,14,19,38H,2-4,6-10,13,15-16H2,1H3,(H2,37,39)/q+1
InChIKeyCUXOMVXTIKQHAR-UHFFFAOYSA-N
XLogP6.01
TPSA92.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

6-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 177250507
6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170561515
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166064496
N-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]piperidin-4-yl]-2-cyano-N-ethylimidazole-1-carboxamide;cyclopropane
CID 176946986
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 167162142
6-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123748
4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]oxane-4-carbonitrile
CID 167161707
2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
CID 171080969
6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene
CID 168962060
1-[5-[4-[2-[1-[[1-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione
CID 171485146
6-[6-chloro-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123890
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166076002

Frequently Asked Questions

What is the IUPAC name of 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170793290) is 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c([N+]4=CC5CC=C(C4)N5)nc(OCC4(CN5CCCCC5)CC4)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is CUXOMVXTIKQHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF4N7O/c1-17-11-22(37)39-27(24(17)31(34,35)36)23-21(32)12-20-26(25(23)33)40-29(41-28(20)43-13-18-5-6-19(14-43)38-18)44-16-30(7-8-30)15-42-9-3-2-4-10-42/h5,11-12,14,19,38H,2-4,6-10,13,15-16H2,1H3,(H2,37,39)/q+1.
What are the key properties of 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 631.10 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(8-aza-3-azoniabicyclo[3.2.1]octa-1(7),3-dien-3-yl)-6-chloro-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170793290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).