N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide

C26H29ClFN5O4 — CID 10311684

IUPACN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NC(=O)N2CCOCC2)CC1
InChIInChI=1S/C26H29ClFN5O4/c1-35-23-14-22-19(25(30-15-29-22)31-17-4-7-21(28)20(27)12-17)13-24(23)37-18-5-2-16(3-6-18)32-26(34)33-8-10-36-11-9-33/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyLACBJYAZTCFDGP-UHFFFAOYSA-N
MW530.00 g/mol
LogP4.91
Rot. Bonds6

About N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide

N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide (PubChem CID 10311684) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
PubChem CID10311684
Molecular FormulaC26H29ClFN5O4
Molecular Weight530.00 g/mol
Exact Mass529.19
IUPAC NameN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NC(=O)N2CCOCC2)CC1
InChIInChI=1S/C26H29ClFN5O4/c1-35-23-14-22-19(25(30-15-29-22)31-17-4-7-21(28)20(27)12-17)13-24(23)37-18-5-2-16(3-6-18)32-26(34)33-8-10-36-11-9-33/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyLACBJYAZTCFDGP-UHFFFAOYSA-N
XLogP4.91
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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CID 156414
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CID 10458325
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CID 25127713
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide (CID 10311684) is N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NC(=O)N2CCOCC2)CC1.
What is the InChIKey of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide?
The InChIKey is LACBJYAZTCFDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c1-35-23-14-22-19(25(30-15-29-22)31-17-4-7-21(28)20(27)12-17)13-24(23)37-18-5-2-16(3-6-18)32-26(34)33-8-10-36-11-9-33/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,32,34)(H,29,30,31).
What are the key properties of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide?
N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide has a molecular weight of 530.00 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 10311684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).