1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C22H19ClF4N6O — CID 146625183

IUPAC1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClF4N6O/c1-11-7-17(28)31-19(18(11)22(25,26)27)13-9-16-14(8-15(13)23)20(30-10-29-16)32-3-5-33(6-4-32)21(34)12(2)24/h7-10H,2-6H2,1H3,(H2,28,31)
InChIKeyGQKSABGIVKMJAL-UHFFFAOYSA-N
MW494.88 g/mol
LogP4.39
Rot. Bonds3

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 146625183) has the molecular formula C22H19ClF4N6O and a molecular weight of 494.88 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID146625183
Molecular FormulaC22H19ClF4N6O
Molecular Weight494.88 g/mol
Exact Mass494.12
IUPAC Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClF4N6O/c1-11-7-17(28)31-19(18(11)22(25,26)27)13-9-16-14(8-15(13)23)20(30-10-29-16)32-3-5-33(6-4-32)21(34)12(2)24/h7-10H,2-6H2,1H3,(H2,28,31)
InChIKeyGQKSABGIVKMJAL-UHFFFAOYSA-N
XLogP4.39
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 146625183) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2ncnc3cc(-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-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is GQKSABGIVKMJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N6O/c1-11-7-17(28)31-19(18(11)22(25,26)27)13-9-16-14(8-15(13)23)20(30-10-29-16)32-3-5-33(6-4-32)21(34)12(2)24/h7-10H,2-6H2,1H3,(H2,28,31).
What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 494.88 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 146625183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).