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

C27H30ClF2N5O4 — CID 11330468

IUPAC2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCC2)CC1
InChIInChI=1S/C27H30ClF2N5O4/c1-37-22-15-21-18(26(32-16-31-21)33-20-5-4-19(29)24(28)25(20)30)14-23(22)39-17-6-10-35(11-7-17)27(36)38-13-12-34-8-2-3-9-34/h4-5,14-17H,2-3,6-13H2,1H3,(H,31,32,33)
InChIKeyMTUHLNORBDFEJP-UHFFFAOYSA-N
MW562.02 g/mol
LogP5.39
Rot. Bonds8

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

2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 11330468) has the molecular formula C27H30ClF2N5O4 and a molecular weight of 562.02 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID11330468
Molecular FormulaC27H30ClF2N5O4
Molecular Weight562.02 g/mol
Exact Mass561.20
IUPAC Name2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCC2)CC1
InChIInChI=1S/C27H30ClF2N5O4/c1-37-22-15-21-18(26(32-16-31-21)33-20-5-4-19(29)24(28)25(20)30)14-23(22)39-17-6-10-35(11-7-17)27(36)38-13-12-34-8-2-3-9-34/h4-5,14-17H,2-3,6-13H2,1H3,(H,31,32,33)
InChIKeyMTUHLNORBDFEJP-UHFFFAOYSA-N
XLogP5.39
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 11330468) is 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCC2)CC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is MTUHLNORBDFEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O4/c1-37-22-15-21-18(26(32-16-31-21)33-20-5-4-19(29)24(28)25(20)30)14-23(22)39-17-6-10-35(11-7-17)27(36)38-13-12-34-8-2-3-9-34/h4-5,14-17H,2-3,6-13H2,1H3,(H,31,32,33).
What are the key properties of 2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
2-pyrrolidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 562.02 g/mol, XLogP of 5.39, 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-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11330468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).