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

C27H31ClFN5O4 — CID 11191993

IUPAC2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCC2)CC1
InChIInChI=1S/C27H31ClFN5O4/c1-36-23-16-22-19(26(31-17-30-22)32-21-6-4-5-20(28)25(21)29)15-24(23)38-18-7-11-34(12-8-18)27(35)37-14-13-33-9-2-3-10-33/h4-6,15-18H,2-3,7-14H2,1H3,(H,30,31,32)
InChIKeyOPBJJFYRTBAOMF-UHFFFAOYSA-N
MW544.03 g/mol
LogP5.25
Rot. Bonds8

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

2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 11191993) has the molecular formula C27H31ClFN5O4 and a molecular weight of 544.03 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID11191993
Molecular FormulaC27H31ClFN5O4
Molecular Weight544.03 g/mol
Exact Mass543.20
IUPAC Name2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCC2)CC1
InChIInChI=1S/C27H31ClFN5O4/c1-36-23-16-22-19(26(31-17-30-22)32-21-6-4-5-20(28)25(21)29)15-24(23)38-18-7-11-34(12-8-18)27(35)37-14-13-33-9-2-3-10-33/h4-6,15-18H,2-3,7-14H2,1H3,(H,30,31,32)
InChIKeyOPBJJFYRTBAOMF-UHFFFAOYSA-N
XLogP5.25
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 11191993) is 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCC2)CC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is OPBJJFYRTBAOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O4/c1-36-23-16-22-19(26(31-17-30-22)32-21-6-4-5-20(28)25(21)29)15-24(23)38-18-7-11-34(12-8-18)27(35)37-14-13-33-9-2-3-10-33/h4-6,15-18H,2-3,7-14H2,1H3,(H,30,31,32).
What are the key properties of 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 544.03 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11191993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).