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

C31H35ClF5N7O — CID 170561515

IUPAC6-[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
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C31H35ClF5N7O/c1-16-10-22(38)40-27(24(16)31(35,36)37)23-21(32)11-20-26(25(23)34)41-29(42-28(20)44-9-5-18-2-3-19(13-44)39-18)45-15-30(6-7-30)14-43-8-4-17(33)12-43/h10-11,17-19,39H,2-9,12-15H2,1H3,(H2,38,40)/t17-,18-,19+/m1/s1
InChIKeyCOYRILNKKMVYRS-QRVBRYPASA-N
MW652.11 g/mol
LogP5.93
Rot. Bonds7

About 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

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 (PubChem CID 170561515) has the molecular formula C31H35ClF5N7O and a molecular weight of 652.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID170561515
Molecular FormulaC31H35ClF5N7O
Molecular Weight652.11 g/mol
Exact Mass651.25
IUPAC Name6-[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
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C31H35ClF5N7O/c1-16-10-22(38)40-27(24(16)31(35,36)37)23-21(32)11-20-26(25(23)34)41-29(42-28(20)44-9-5-18-2-3-19(13-44)39-18)45-15-30(6-7-30)14-43-8-4-17(33)12-43/h10-11,17-19,39H,2-9,12-15H2,1H3,(H2,38,40)/t17-,18-,19+/m1/s1
InChIKeyCOYRILNKKMVYRS-QRVBRYPASA-N
XLogP5.93
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.11
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-[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
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
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
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
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
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
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
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-[(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
4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167162181
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is COYRILNKKMVYRS-QRVBRYPASA-N. The full InChI is InChI=1S/C31H35ClF5N7O/c1-16-10-22(38)40-27(24(16)31(35,36)37)23-21(32)11-20-26(25(23)34)41-29(42-28(20)44-9-5-18-2-3-19(13-44)39-18)45-15-30(6-7-30)14-43-8-4-17(33)12-43/h10-11,17-19,39H,2-9,12-15H2,1H3,(H2,38,40)/t17-,18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 652.11 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170561515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).