6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile

C22H15ClF3N7 — CID 166568015

IUPAC6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCC(c1nccnc1-c1ccc(C#N)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C22H15ClF3N7/c1-12(18-20(29-6-5-28-18)17-4-3-13(9-27)10-30-17)33(2)21-15-7-14(23)8-16(22(24,25)26)19(15)31-11-32-21/h3-8,10-12H,1-2H3
InChIKeyCYKOKVHZFAOBNA-UHFFFAOYSA-N
MW469.86 g/mol
LogP5.22
Rot. Bonds4

About 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile

6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 166568015) has the molecular formula C22H15ClF3N7 and a molecular weight of 469.86 g/mol. Its IUPAC name is 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID166568015
Molecular FormulaC22H15ClF3N7
Molecular Weight469.86 g/mol
Exact Mass469.10
IUPAC Name6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCC(c1nccnc1-c1ccc(C#N)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C22H15ClF3N7/c1-12(18-20(29-6-5-28-18)17-4-3-13(9-27)10-30-17)33(2)21-15-7-14(23)8-16(22(24,25)26)19(15)31-11-32-21/h3-8,10-12H,1-2H3
InChIKeyCYKOKVHZFAOBNA-UHFFFAOYSA-N
XLogP5.22
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.86
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine
CID 166568136
6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
CID 166568091
2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
CID 166541976
6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
CID 163298632
6-[5-[(1S)-1-[[6-(cyclopropanecarbonyl)-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
CID 166568095
6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
CID 163298602
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
CID 163298613
1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea
CID 171409333
2-[5-[(1S)-1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile
CID 166541992
6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile
CID 163298617
1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea
CID 171409511

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (CID 166568015) is 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is CC(c1nccnc1-c1ccc(C#N)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(Cl)cc12.
What is the InChIKey of 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is CYKOKVHZFAOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7/c1-12(18-20(29-6-5-28-18)17-4-3-13(9-27)10-30-17)33(2)21-15-7-14(23)8-16(22(24,25)26)19(15)31-11-32-21/h3-8,10-12H,1-2H3.
What are the key properties of 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 469.86 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]-methylamino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166568015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).