1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C32H29ClF2N8O3 — CID 164869717

IUPAC1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(F)c6)n5)c(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C32H29ClF2N8O3/c1-4-29(44)42-10-7-19(8-11-42)39-25-14-21-24(15-27(25)45-3)37-17-38-32(21)40-23-5-6-26(30(33)31(23)35)46-28-9-12-43(41-28)20-13-22(34)18(2)36-16-20/h4-6,9,12-17,19,39H,1,7-8,10-11H2,2-3H3,(H,37,38,40)
InChIKeyKDTJAAAGBQPLEM-UHFFFAOYSA-N
MW647.09 g/mol
LogP6.58
Rot. Bonds9

About 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164869717) has the molecular formula C32H29ClF2N8O3 and a molecular weight of 647.09 g/mol. Its IUPAC name is 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID164869717
Molecular FormulaC32H29ClF2N8O3
Molecular Weight647.09 g/mol
Exact Mass646.20
IUPAC Name1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(F)c6)n5)c(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C32H29ClF2N8O3/c1-4-29(44)42-10-7-19(8-11-42)39-25-14-21-24(15-27(25)45-3)37-17-38-32(21)40-23-5-6-26(30(33)31(23)35)46-28-9-12-43(41-28)20-13-22(34)18(2)36-16-20/h4-6,9,12-17,19,39H,1,7-8,10-11H2,2-3H3,(H,37,38,40)
InChIKeyKDTJAAAGBQPLEM-UHFFFAOYSA-N
XLogP6.58
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164869717) is 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(F)c6)n5)c(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KDTJAAAGBQPLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N8O3/c1-4-29(44)42-10-7-19(8-11-42)39-25-14-21-24(15-27(25)45-3)37-17-38-32(21)40-23-5-6-26(30(33)31(23)35)46-28-9-12-43(41-28)20-13-22(34)18(2)36-16-20/h4-6,9,12-17,19,39H,1,7-8,10-11H2,2-3H3,(H,37,38,40).
What are the key properties of 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 647.09 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-chloro-2-fluoro-4-[1-(5-fluoro-6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164869717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).