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

C24H24F3N7O — CID 146624920

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(N4CCC4)cc23)CC1
InChIInChI=1S/C24H24F3N7O/c1-2-21(35)33-8-10-34(11-9-33)23-15-13-19(32-6-3-7-32)16(12-18(15)29-14-30-23)22-17(24(25,26)27)4-5-20(28)31-22/h2,4-5,12-14H,1,3,6-11H2,(H2,28,31)
InChIKeyMEPOBKRZMWZSLG-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.34
Rot. Bonds4

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

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624920) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624920
Molecular FormulaC24H24F3N7O
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(N4CCC4)cc23)CC1
InChIInChI=1S/C24H24F3N7O/c1-2-21(35)33-8-10-34(11-9-33)23-15-13-19(32-6-3-7-32)16(12-18(15)29-14-30-23)22-17(24(25,26)27)4-5-20(28)31-22/h2,4-5,12-14H,1,3,6-11H2,(H2,28,31)
InChIKeyMEPOBKRZMWZSLG-UHFFFAOYSA-N
XLogP3.34
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624920) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(N4CCC4)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MEPOBKRZMWZSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-2-21(35)33-8-10-34(11-9-33)23-15-13-19(32-6-3-7-32)16(12-18(15)29-14-30-23)22-17(24(25,26)27)4-5-20(28)31-22/h2,4-5,12-14H,1,3,6-11H2,(H2,28,31).
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 483.50 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).