1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one

C21H18ClF2N5O — CID 155525201

IUPAC1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2F)CC1
InChIInChI=1S/C21H18ClF2N5O/c1-2-20(30)29-7-5-28(6-8-29)19-11-18-14(10-17(19)24)21(26-12-25-18)27-13-3-4-16(23)15(22)9-13/h2-4,9-12H,1,5-8H2,(H,25,26,27)
InChIKeyTXDMNWGGZSHFPK-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155525201) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155525201
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2F)CC1
InChIInChI=1S/C21H18ClF2N5O/c1-2-20(30)29-7-5-28(6-8-29)19-11-18-14(10-17(19)24)21(26-12-25-18)27-13-3-4-16(23)15(22)9-13/h2-4,9-12H,1,5-8H2,(H,25,26,27)
InChIKeyTXDMNWGGZSHFPK-UHFFFAOYSA-N
XLogP4.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one (CID 155525201) is 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2F)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is TXDMNWGGZSHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c1-2-20(30)29-7-5-28(6-8-29)19-11-18-14(10-17(19)24)21(26-12-25-18)27-13-3-4-16(23)15(22)9-13/h2-4,9-12H,1,5-8H2,(H,25,26,27).
What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 429.86 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155525201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).