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

C23H18ClF3N6O — CID 66763278

IUPAC4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Nc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C23H18ClF3N6O/c1-12(32-21-17-7-3-6-16(20(28)34)19(17)30-11-31-21)13-4-2-5-15(8-13)33-22-18(24)9-14(10-29-22)23(25,26)27/h2-12H,1H3,(H2,28,34)(H,29,33)(H,30,31,32)/t12-/m1/s1
InChIKeyURHJZIHVIAKFBP-GFCCVEGCSA-N
MW486.89 g/mol
LogP5.71
Rot. Bonds6

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

4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66763278) has the molecular formula C23H18ClF3N6O and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID66763278
Molecular FormulaC23H18ClF3N6O
Molecular Weight486.89 g/mol
Exact Mass486.12
IUPAC Name4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Nc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C23H18ClF3N6O/c1-12(32-21-17-7-3-6-16(20(28)34)19(17)30-11-31-21)13-4-2-5-15(8-13)33-22-18(24)9-14(10-29-22)23(25,26)27/h2-12H,1H3,(H2,28,34)(H,29,33)(H,30,31,32)/t12-/m1/s1
InChIKeyURHJZIHVIAKFBP-GFCCVEGCSA-N
XLogP5.71
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 66763278) is 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Nc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is URHJZIHVIAKFBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18ClF3N6O/c1-12(32-21-17-7-3-6-16(20(28)34)19(17)30-11-31-21)13-4-2-5-15(8-13)33-22-18(24)9-14(10-29-22)23(25,26)27/h2-12H,1H3,(H2,28,34)(H,29,33)(H,30,31,32)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 486.89 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).