1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H30F2N6O2 — CID 122607465

IUPAC1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CNc3ccccn3)nc3c(F)c(-c4c(F)cccc4OCC)c(C)cc23)CC1
InChIInChI=1S/C30H30F2N6O2/c1-4-25(39)37-13-15-38(16-14-37)30-20-17-19(3)26(27-21(31)9-8-10-22(27)40-5-2)28(32)29(20)35-24(36-30)18-34-23-11-6-7-12-33-23/h4,6-12,17H,1,5,13-16,18H2,2-3H3,(H,33,34)
InChIKeyAEVZXBRFRVBSLZ-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.12
Rot. Bonds8

About 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122607465) has the molecular formula C30H30F2N6O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122607465
Molecular FormulaC30H30F2N6O2
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CNc3ccccn3)nc3c(F)c(-c4c(F)cccc4OCC)c(C)cc23)CC1
InChIInChI=1S/C30H30F2N6O2/c1-4-25(39)37-13-15-38(16-14-37)30-20-17-19(3)26(27-21(31)9-8-10-22(27)40-5-2)28(32)29(20)35-24(36-30)18-34-23-11-6-7-12-33-23/h4,6-12,17H,1,5,13-16,18H2,2-3H3,(H,33,34)
InChIKeyAEVZXBRFRVBSLZ-UHFFFAOYSA-N
XLogP5.12
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122607465) is 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CNc3ccccn3)nc3c(F)c(-c4c(F)cccc4OCC)c(C)cc23)CC1.
What is the InChIKey of 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AEVZXBRFRVBSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O2/c1-4-25(39)37-13-15-38(16-14-37)30-20-17-19(3)26(27-21(31)9-8-10-22(27)40-5-2)28(32)29(20)35-24(36-30)18-34-23-11-6-7-12-33-23/h4,6-12,17H,1,5,13-16,18H2,2-3H3,(H,33,34).
What are the key properties of 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 544.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-ethoxy-6-fluorophenyl)-8-fluoro-6-methyl-2-[(pyridin-2-ylamino)methyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122607465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).