6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile

C28H29F3N8 — CID 152908263

IUPAC6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(C#N)c2ncnc(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C28H29F3N8/c1-16-19(5-6-23(29)36-16)20(22-13-39(38-37-22)28(7-8-28)26(30)31)10-17-9-18(12-32)24-21(11-17)25(35-15-34-24)33-14-27(2,3)4/h5-6,9,11,13,15,20,26H,7-8,10,14H2,1-4H3,(H,33,34,35)/t20-/m0/s1
InChIKeyUGRJPIDHWMXLRC-FQEVSTJZSA-N
MW534.59 g/mol
LogP5.52
Rot. Bonds8

About 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile

6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile (PubChem CID 152908263) has the molecular formula C28H29F3N8 and a molecular weight of 534.59 g/mol. Its IUPAC name is 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile
PubChem CID152908263
Molecular FormulaC28H29F3N8
Molecular Weight534.59 g/mol
Exact Mass534.25
IUPAC Name6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(C#N)c2ncnc(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C28H29F3N8/c1-16-19(5-6-23(29)36-16)20(22-13-39(38-37-22)28(7-8-28)26(30)31)10-17-9-18(12-32)24-21(11-17)25(35-15-34-24)33-14-27(2,3)4/h5-6,9,11,13,15,20,26H,7-8,10,14H2,1-4H3,(H,33,34,35)/t20-/m0/s1
InChIKeyUGRJPIDHWMXLRC-FQEVSTJZSA-N
XLogP5.52
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Panulisib
CID 56947515
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 57338725
Culmerciclib
CID 122544510
N~1~-[2-(1h-Indazol-5-Yl)pyrido[3,4-D]pyrimidin-4-Yl]-2-Methylpropane-1,2-Diamine
CID 78673872
2-[4-[(1-Methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
CID 154815577
6-[Difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127045833
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
CID 45275580
3-((4-(6-Methylpyridin-2-yl)-5-(quinolin-6-yl)-1H-imidazol-2-yl)methyl)benzonitrile
CID 46871780
N',N'-dimethyl-N-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethane-1,2-diamine
CID 59341873
N-Ethyl-1-(6-quinolinylmethyl)-1H-1,2,3-triazolo[4,5-b]pyrazin-6-amine
CID 59341881
2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carbonitrile
CID 59634692
8-(1-methyl-1H-pyrazol-4-yl)-N-(2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386976

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile?
The IUPAC name of 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile (CID 152908263) is 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile?
The canonical SMILES for 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile is Cc1nc(F)ccc1[C@H](Cc1cc(C#N)c2ncnc(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1.
What is the InChIKey of 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile?
The InChIKey is UGRJPIDHWMXLRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29F3N8/c1-16-19(5-6-23(29)36-16)20(22-13-39(38-37-22)28(7-8-28)26(30)31)10-17-9-18(12-32)24-21(11-17)25(35-15-34-24)33-14-27(2,3)4/h5-6,9,11,13,15,20,26H,7-8,10,14H2,1-4H3,(H,33,34,35)/t20-/m0/s1.
What are the key properties of 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile?
6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile has a molecular weight of 534.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-(6-fluoro-2-methyl-3-pyridinyl)ethyl]-4-(2,2-dimethylpropylamino)quinazoline-8-carbonitrile is sourced from PubChem (CID 152908263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).