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

C35H39ClFN7O3 — CID 146271053

IUPAC1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]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(C3CCN(C4CCOCC4)CC3)c2)CC1
InChIInChI=1S/C35H39ClFN7O3/c1-2-34(45)43-13-7-27(8-14-43)47-33-19-29-32(38-22-39-35(29)41-24-3-4-31(37)30(36)17-24)18-28(33)23-20-40-44(21-23)26-5-11-42(12-6-26)25-9-15-46-16-10-25/h2-4,17-22,25-27H,1,5-16H2,(H,38,39,41)
InChIKeyWBENBTMORLNKOS-UHFFFAOYSA-N
MW660.19 g/mol
LogP6.40
Rot. Bonds8

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

1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 146271053) has the molecular formula C35H39ClFN7O3 and a molecular weight of 660.19 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]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-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID146271053
Molecular FormulaC35H39ClFN7O3
Molecular Weight660.19 g/mol
Exact Mass659.28
IUPAC Name1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]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(C3CCN(C4CCOCC4)CC3)c2)CC1
InChIInChI=1S/C35H39ClFN7O3/c1-2-34(45)43-13-7-27(8-14-43)47-33-19-29-32(38-22-39-35(29)41-24-3-4-31(37)30(36)17-24)18-28(33)23-20-40-44(21-23)26-5-11-42(12-6-26)25-9-15-46-16-10-25/h2-4,17-22,25-27H,1,5-16H2,(H,38,39,41)
InChIKeyWBENBTMORLNKOS-UHFFFAOYSA-N
XLogP6.40
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.19
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-(oxan-4-yl)piperidin-4-yl]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-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 146271053) is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]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-[1-(oxan-4-yl)piperidin-4-yl]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-[1-(oxan-4-yl)piperidin-4-yl]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(C3CCN(C4CCOCC4)CC3)c2)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is WBENBTMORLNKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN7O3/c1-2-34(45)43-13-7-27(8-14-43)47-33-19-29-32(38-22-39-35(29)41-24-3-4-31(37)30(36)17-24)18-28(33)23-20-40-44(21-23)26-5-11-42(12-6-26)25-9-15-46-16-10-25/h2-4,17-22,25-27H,1,5-16H2,(H,38,39,41).
What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 660.19 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146271053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).