(E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

C27H28ClF2N5O3 — CID 25124730

IUPAC(E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1O[C@H]1CCN(C(=O)/C=C/CN2CCCC2)C1
InChIInChI=1S/C27H28ClF2N5O3/c1-37-22-14-21-18(27(32-16-31-21)33-20-7-6-19(29)25(28)26(20)30)13-23(22)38-17-8-12-35(15-17)24(36)5-4-11-34-9-2-3-10-34/h4-7,13-14,16-17H,2-3,8-12,15H2,1H3,(H,31,32,33)/b5-4+/t17-/m0/s1
InChIKeyHPDYBRYRKOXAMQ-BDUNBXCCSA-N
MW544.00 g/mol
LogP4.95
Rot. Bonds8

About (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 25124730) has the molecular formula C27H28ClF2N5O3 and a molecular weight of 544.00 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID25124730
Molecular FormulaC27H28ClF2N5O3
Molecular Weight544.00 g/mol
Exact Mass543.18
IUPAC Name(E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1O[C@H]1CCN(C(=O)/C=C/CN2CCCC2)C1
InChIInChI=1S/C27H28ClF2N5O3/c1-37-22-14-21-18(27(32-16-31-21)33-20-7-6-19(29)25(28)26(20)30)13-23(22)38-17-8-12-35(15-17)24(36)5-4-11-34-9-2-3-10-34/h4-7,13-14,16-17H,2-3,8-12,15H2,1H3,(H,31,32,33)/b5-4+/t17-/m0/s1
InChIKeyHPDYBRYRKOXAMQ-BDUNBXCCSA-N
XLogP4.95
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (CID 25124730) is (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1O[C@H]1CCN(C(=O)/C=C/CN2CCCC2)C1.
What is the InChIKey of (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is HPDYBRYRKOXAMQ-BDUNBXCCSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3/c1-37-22-14-21-18(27(32-16-31-21)33-20-7-6-19(29)25(28)26(20)30)13-23(22)38-17-8-12-35(15-17)24(36)5-4-11-34-9-2-3-10-34/h4-7,13-14,16-17H,2-3,8-12,15H2,1H3,(H,31,32,33)/b5-4+/t17-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 544.00 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 25124730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).