4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C23H18F3N7O2 — CID 66762013

IUPAC4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cnc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H18F3N7O2/c1-12(32-21-16-7-3-6-15(20(27)34)19(16)30-11-31-21)13-4-2-5-14(8-13)33-22(35)17-9-29-18(10-28-17)23(24,25)26/h2-12H,1H3,(H2,27,34)(H,33,35)(H,30,31,32)/t12-/m1/s1
InChIKeyRXEZJDFHQOMTGV-GFCCVEGCSA-N
MW481.44 g/mol
LogP3.96
Rot. Bonds6

About 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66762013) has the molecular formula C23H18F3N7O2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID66762013
Molecular FormulaC23H18F3N7O2
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC Name4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cnc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H18F3N7O2/c1-12(32-21-16-7-3-6-15(20(27)34)19(16)30-11-31-21)13-4-2-5-14(8-13)33-22(35)17-9-29-18(10-28-17)23(24,25)26/h2-12H,1H3,(H2,27,34)(H,33,35)(H,30,31,32)/t12-/m1/s1
InChIKeyRXEZJDFHQOMTGV-GFCCVEGCSA-N
XLogP3.96
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 66762013) is 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cnc(C(F)(F)F)cn2)c1.
What is the InChIKey of 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is RXEZJDFHQOMTGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18F3N7O2/c1-12(32-21-16-7-3-6-15(20(27)34)19(16)30-11-31-21)13-4-2-5-14(8-13)33-22(35)17-9-29-18(10-28-17)23(24,25)26/h2-12H,1H3,(H2,27,34)(H,33,35)(H,30,31,32)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[[5-(trifluoromethyl)pyrazine-2-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).