1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one

C28H30ClF2N5O4 — CID 25125419

IUPAC1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
SMILESC=C(CN1CCOCC1)C(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C28H30ClF2N5O4/c1-17(15-35-9-11-39-12-10-35)28(37)36-7-5-18(6-8-36)40-24-13-19-22(14-23(24)38-2)32-16-33-27(19)34-21-4-3-20(30)25(29)26(21)31/h3-4,13-14,16,18H,1,5-12,15H2,2H3,(H,32,33,34)
InChIKeyXSKUQYCJRLUUPM-UHFFFAOYSA-N
MW574.03 g/mol
LogP4.57
Rot. Bonds8

About 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one

1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one (PubChem CID 25125419) has the molecular formula C28H30ClF2N5O4 and a molecular weight of 574.03 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
PubChem CID25125419
Molecular FormulaC28H30ClF2N5O4
Molecular Weight574.03 g/mol
Exact Mass573.20
IUPAC Name1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
SMILESC=C(CN1CCOCC1)C(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C28H30ClF2N5O4/c1-17(15-35-9-11-39-12-10-35)28(37)36-7-5-18(6-8-36)40-24-13-19-22(14-23(24)38-2)32-16-33-27(19)34-21-4-3-20(30)25(29)26(21)31/h3-4,13-14,16,18H,1,5-12,15H2,2H3,(H,32,33,34)
InChIKeyXSKUQYCJRLUUPM-UHFFFAOYSA-N
XLogP4.57
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.03
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one (CID 25125419) is 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one is C=C(CN1CCOCC1)C(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The InChIKey is XSKUQYCJRLUUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O4/c1-17(15-35-9-11-39-12-10-35)28(37)36-7-5-18(6-8-36)40-24-13-19-22(14-23(24)38-2)32-16-33-27(19)34-21-4-3-20(30)25(29)26(21)31/h3-4,13-14,16,18H,1,5-12,15H2,2H3,(H,32,33,34).
What are the key properties of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one has a molecular weight of 574.03 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one is sourced from PubChem (CID 25125419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).