3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile

C28H29ClF2N8 — CID 146540534

IUPAC3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1C(Nc1cc(Cl)c2ncnc(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C28H29ClF2N8/c1-16-17(12-32)6-5-7-19(16)24(22-13-39(38-37-22)28(8-9-28)26(30)31)36-18-10-20-23(21(29)11-18)34-15-35-25(20)33-14-27(2,3)4/h5-7,10-11,13,15,24,26,36H,8-9,14H2,1-4H3,(H,33,34,35)
InChIKeyQXZJAIOJWURBOH-UHFFFAOYSA-N
MW551.05 g/mol
LogP6.47
Rot. Bonds8

About 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile

3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile (PubChem CID 146540534) has the molecular formula C28H29ClF2N8 and a molecular weight of 551.05 g/mol. Its IUPAC name is 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile
PubChem CID146540534
Molecular FormulaC28H29ClF2N8
Molecular Weight551.05 g/mol
Exact Mass550.22
IUPAC Name3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1C(Nc1cc(Cl)c2ncnc(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C28H29ClF2N8/c1-16-17(12-32)6-5-7-19(16)24(22-13-39(38-37-22)28(8-9-28)26(30)31)36-18-10-20-23(21(29)11-18)34-15-35-25(20)33-14-27(2,3)4/h5-7,10-11,13,15,24,26,36H,8-9,14H2,1-4H3,(H,33,34,35)
InChIKeyQXZJAIOJWURBOH-UHFFFAOYSA-N
XLogP6.47
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197140
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196112
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196164
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196095
8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196659
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196582
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
CID 134196501
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
CID 134196797
6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 134196536
6-chloro-8-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridazin-4-ylphenyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 155314176
8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(1-methylcyclobutyl)methylamino]quinoline-3-carbonitrile
CID 134196271

Frequently Asked Questions

What is the IUPAC name of 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile (CID 146540534) is 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1C(Nc1cc(Cl)c2ncnc(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1.
What is the InChIKey of 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile?
The InChIKey is QXZJAIOJWURBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N8/c1-16-17(12-32)6-5-7-19(16)24(22-13-39(38-37-22)28(8-9-28)26(30)31)36-18-10-20-23(21(29)11-18)34-15-35-25(20)33-14-27(2,3)4/h5-7,10-11,13,15,24,26,36H,8-9,14H2,1-4H3,(H,33,34,35).
What are the key properties of 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile?
3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile has a molecular weight of 551.05 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[8-chloro-4-(2,2-dimethylpropylamino)quinazolin-6-yl]amino]-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 146540534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).