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

C25H19ClF3N7 — CID 166568091

IUPAC6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCC(c1nccnc1-c1ccc(C#N)cn1)N(CC1CC1)c1ncnc2c(Cl)cc(C(F)(F)F)cc12
InChIInChI=1S/C25H19ClF3N7/c1-14(21-23(32-7-6-31-21)20-5-4-16(10-30)11-33-20)36(12-15-2-3-15)24-18-8-17(25(27,28)29)9-19(26)22(18)34-13-35-24/h4-9,11,13-15H,2-3,12H2,1H3
InChIKeyNCHIATMOROVTFZ-UHFFFAOYSA-N
MW509.92 g/mol
LogP6.00
Rot. Bonds6

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

6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 166568091) has the molecular formula C25H19ClF3N7 and a molecular weight of 509.92 g/mol. Its IUPAC name is 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID166568091
Molecular FormulaC25H19ClF3N7
Molecular Weight509.92 g/mol
Exact Mass509.13
IUPAC Name6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCC(c1nccnc1-c1ccc(C#N)cn1)N(CC1CC1)c1ncnc2c(Cl)cc(C(F)(F)F)cc12
InChIInChI=1S/C25H19ClF3N7/c1-14(21-23(32-7-6-31-21)20-5-4-16(10-30)11-33-20)36(12-15-2-3-15)24-18-8-17(25(27,28)29)9-19(26)22(18)34-13-35-24/h4-9,11,13-15H,2-3,12H2,1H3
InChIKeyNCHIATMOROVTFZ-UHFFFAOYSA-N
XLogP6.00
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.92
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (CID 166568091) is 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is CC(c1nccnc1-c1ccc(C#N)cn1)N(CC1CC1)c1ncnc2c(Cl)cc(C(F)(F)F)cc12.
What is the InChIKey of 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is NCHIATMOROVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N7/c1-14(21-23(32-7-6-31-21)20-5-4-16(10-30)11-33-20)36(12-15-2-3-15)24-18-8-17(25(27,28)29)9-19(26)22(18)34-13-35-24/h4-9,11,13-15H,2-3,12H2,1H3.
What are the key properties of 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 509.92 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[[8-chloro-6-(trifluoromethyl)quinazolin-4-yl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166568091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).