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

C29H35ClFN5O4 — CID 11192396

IUPAC2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCC(C)CC2)CC1
InChIInChI=1S/C29H35ClFN5O4/c1-19-6-10-35(11-7-19)14-15-39-29(37)36-12-8-20(9-13-36)40-26-16-21-24(17-25(26)38-2)32-18-33-28(21)34-23-5-3-4-22(30)27(23)31/h3-5,16-20H,6-15H2,1-2H3,(H,32,33,34)
InChIKeyCGMPCBYTPCIRJU-UHFFFAOYSA-N
MW572.08 g/mol
LogP5.89
Rot. Bonds8

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

2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 11192396) has the molecular formula C29H35ClFN5O4 and a molecular weight of 572.08 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID11192396
Molecular FormulaC29H35ClFN5O4
Molecular Weight572.08 g/mol
Exact Mass571.24
IUPAC Name2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCC(C)CC2)CC1
InChIInChI=1S/C29H35ClFN5O4/c1-19-6-10-35(11-7-19)14-15-39-29(37)36-12-8-20(9-13-36)40-26-16-21-24(17-25(26)38-2)32-18-33-28(21)34-23-5-3-4-22(30)27(23)31/h3-5,16-20H,6-15H2,1-2H3,(H,32,33,34)
InChIKeyCGMPCBYTPCIRJU-UHFFFAOYSA-N
XLogP5.89
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.08
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 11192396) is 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCC(C)CC2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is CGMPCBYTPCIRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5O4/c1-19-6-10-35(11-7-19)14-15-39-29(37)36-12-8-20(9-13-36)40-26-16-21-24(17-25(26)38-2)32-18-33-28(21)34-23-5-3-4-22(30)27(23)31/h3-5,16-20H,6-15H2,1-2H3,(H,32,33,34).
What are the key properties of 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 572.08 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)ethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11192396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).