1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H19ClF2N6O — CID 146624849

IUPAC1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C21H19ClF2N6O/c1-2-18(31)29-5-7-30(8-6-29)21-14-9-15(22)13(10-16(14)26-11-27-21)19-12(20(23)24)3-4-17(25)28-19/h2-4,9-11,20H,1,5-8H2,(H2,25,28)
InChIKeyBJUOBXNNOHTZLG-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.70
Rot. Bonds4

About 1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624849) has the molecular formula C21H19ClF2N6O and a molecular weight of 444.87 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624849
Molecular FormulaC21H19ClF2N6O
Molecular Weight444.87 g/mol
Exact Mass444.13
IUPAC Name1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C21H19ClF2N6O/c1-2-18(31)29-5-7-30(8-6-29)21-14-9-15(22)13(10-16(14)26-11-27-21)19-12(20(23)24)3-4-17(25)28-19/h2-4,9-11,20H,1,5-8H2,(H2,25,28)
InChIKeyBJUOBXNNOHTZLG-UHFFFAOYSA-N
XLogP3.70
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.70
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-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624849) is 1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BJUOBXNNOHTZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N6O/c1-2-18(31)29-5-7-30(8-6-29)21-14-9-15(22)13(10-16(14)26-11-27-21)19-12(20(23)24)3-4-17(25)28-19/h2-4,9-11,20H,1,5-8H2,(H2,25,28).
What are the key properties of 1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 444.87 g/mol, XLogP of 3.70, 4 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-3-(difluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).