1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C28H28ClFN6O3 — CID 146268536

IUPAC1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2-c2cnn(CCOC)c2)CC1
InChIInChI=1S/C28H28ClFN6O3/c1-3-27(37)35-8-6-20(7-9-35)39-26-14-22-25(13-21(26)18-15-33-36(16-18)10-11-38-2)31-17-32-28(22)34-19-4-5-24(30)23(29)12-19/h3-5,12-17,20H,1,6-11H2,2H3,(H,31,32,34)
InChIKeyWGQPCIVUOFXTNZ-UHFFFAOYSA-N
MW551.02 g/mol
LogP5.23
Rot. Bonds9

About 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 146268536) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID146268536
Molecular FormulaC28H28ClFN6O3
Molecular Weight551.02 g/mol
Exact Mass550.19
IUPAC Name1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2-c2cnn(CCOC)c2)CC1
InChIInChI=1S/C28H28ClFN6O3/c1-3-27(37)35-8-6-20(7-9-35)39-26-14-22-25(13-21(26)18-15-33-36(16-18)10-11-38-2)31-17-32-28(22)34-19-4-5-24(30)23(29)12-19/h3-5,12-17,20H,1,6-11H2,2H3,(H,31,32,34)
InChIKeyWGQPCIVUOFXTNZ-UHFFFAOYSA-N
XLogP5.23
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.02
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 146268536) is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2-c2cnn(CCOC)c2)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is WGQPCIVUOFXTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-3-27(37)35-8-6-20(7-9-35)39-26-14-22-25(13-21(26)18-15-33-36(16-18)10-11-38-2)31-17-32-28(22)34-19-4-5-24(30)23(29)12-19/h3-5,12-17,20H,1,6-11H2,2H3,(H,31,32,34).
What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 551.02 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146268536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).