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

C28H28ClF4N7O2 — CID 167161707

IUPAC4-[[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
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4(C#N)CCOCC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C28H28ClF4N7O2/c1-14-8-19(35)37-24(21(14)28(31,32)33)20-18(29)9-17-23(22(20)30)38-26(42-13-27(12-34)4-6-41-7-5-27)39-25(17)40-10-15-2-3-16(11-40)36-15/h8-9,15-16,36H,2-7,10-11,13H2,1H3,(H2,35,37)
InChIKeyOIMYFMYGAVZPJY-UHFFFAOYSA-N
MW606.02 g/mol
LogP5.03
Rot. Bonds5

About 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

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 (PubChem CID 167161707) has the molecular formula C28H28ClF4N7O2 and a molecular weight of 606.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID167161707
Molecular FormulaC28H28ClF4N7O2
Molecular Weight606.02 g/mol
Exact Mass605.19
IUPAC Name4-[[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
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4(C#N)CCOCC4)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C28H28ClF4N7O2/c1-14-8-19(35)37-24(21(14)28(31,32)33)20-18(29)9-17-23(22(20)30)38-26(42-13-27(12-34)4-6-41-7-5-27)39-25(17)40-10-15-2-3-16(11-40)36-15/h8-9,15-16,36H,2-7,10-11,13H2,1H3,(H2,35,37)
InChIKeyOIMYFMYGAVZPJY-UHFFFAOYSA-N
XLogP5.03
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.02
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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-[(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-[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-[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
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)-8-fluoro-2-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166064496
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-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4(C#N)CCOCC4)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OIMYFMYGAVZPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF4N7O2/c1-14-8-19(35)37-24(21(14)28(31,32)33)20-18(29)9-17-23(22(20)30)38-26(42-13-27(12-34)4-6-41-7-5-27)39-25(17)40-10-15-2-3-16(11-40)36-15/h8-9,15-16,36H,2-7,10-11,13H2,1H3,(H2,35,37).
What are the key properties of 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?
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 has a molecular weight of 606.02 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167161707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).