2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate

C27H33ClFN5O4 — CID 11307310

IUPAC2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCCN(CC)CCOC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C27H33ClFN5O4/c1-4-33(5-2)13-14-37-27(35)34-11-9-18(10-12-34)38-24-15-19-22(16-23(24)36-3)30-17-31-26(19)32-21-8-6-7-20(28)25(21)29/h6-8,15-18H,4-5,9-14H2,1-3H3,(H,30,31,32)
InChIKeyLLOAHEIQGBGGTQ-UHFFFAOYSA-N
MW546.04 g/mol
LogP5.50
Rot. Bonds10

About 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate

2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 11307310) has the molecular formula C27H33ClFN5O4 and a molecular weight of 546.04 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID11307310
Molecular FormulaC27H33ClFN5O4
Molecular Weight546.04 g/mol
Exact Mass545.22
IUPAC Name2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCCN(CC)CCOC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C27H33ClFN5O4/c1-4-33(5-2)13-14-37-27(35)34-11-9-18(10-12-34)38-24-15-19-22(16-23(24)36-3)30-17-31-26(19)32-21-8-6-7-20(28)25(21)29/h6-8,15-18H,4-5,9-14H2,1-3H3,(H,30,31,32)
InChIKeyLLOAHEIQGBGGTQ-UHFFFAOYSA-N
XLogP5.50
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 11307310) is 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is CCN(CC)CCOC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is LLOAHEIQGBGGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O4/c1-4-33(5-2)13-14-37-27(35)34-11-9-18(10-12-34)38-24-15-19-22(16-23(24)36-3)30-17-31-26(19)32-21-8-6-7-20(28)25(21)29/h6-8,15-18H,4-5,9-14H2,1-3H3,(H,30,31,32).
What are the key properties of 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 546.04 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11307310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).