1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H23ClF3N7O — CID 146624993

IUPAC1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C23H23ClF3N7O/c1-4-18(35)33-5-7-34(8-6-33)21-14-10-15(24)13(11-16(14)30-22(29-3)32-21)20-19(23(25,26)27)12(2)9-17(28)31-20/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31)(H,29,30,32)
InChIKeyNCSIUZFOKGDJPG-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.13
Rot. Bonds4

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624993) has the molecular formula C23H23ClF3N7O and a molecular weight of 505.93 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624993
Molecular FormulaC23H23ClF3N7O
Molecular Weight505.93 g/mol
Exact Mass505.16
IUPAC Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C23H23ClF3N7O/c1-4-18(35)33-5-7-34(8-6-33)21-14-10-15(24)13(11-16(14)30-22(29-3)32-21)20-19(23(25,26)27)12(2)9-17(28)31-20/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31)(H,29,30,32)
InChIKeyNCSIUZFOKGDJPG-UHFFFAOYSA-N
XLogP4.13
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624993) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NCSIUZFOKGDJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O/c1-4-18(35)33-5-7-34(8-6-33)21-14-10-15(24)13(11-16(14)30-22(29-3)32-21)20-19(23(25,26)27)12(2)9-17(28)31-20/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31)(H,29,30,32).
What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 505.93 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).