1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H34ClF2N5O3 — CID 122601933

IUPAC1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C31H34ClF2N5O3/c1-3-25(40)38-13-15-39(16-14-38)30-21-17-22(32)26(27-23(33)5-4-6-24(27)41-2)28(34)29(21)35-31(36-30)42-18-19-9-11-37(12-10-19)20-7-8-20/h3-6,17,19-20H,1,7-16,18H2,2H3
InChIKeyKCRTZNVUWSVKLU-UHFFFAOYSA-N
MW598.09 g/mol
LogP5.32
Rot. Bonds8

About 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601933) has the molecular formula C31H34ClF2N5O3 and a molecular weight of 598.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122601933
Molecular FormulaC31H34ClF2N5O3
Molecular Weight598.09 g/mol
Exact Mass597.23
IUPAC Name1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C31H34ClF2N5O3/c1-3-25(40)38-13-15-39(16-14-38)30-21-17-22(32)26(27-23(33)5-4-6-24(27)41-2)28(34)29(21)35-31(36-30)42-18-19-9-11-37(12-10-19)20-7-8-20/h3-6,17,19-20H,1,7-16,18H2,2H3
InChIKeyKCRTZNVUWSVKLU-UHFFFAOYSA-N
XLogP5.32
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.09
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Ars-1620
CID 137003167
US11236068, Example 40
CID 146625170
US11236068, Example 97
CID 146625201
1-{4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CID 137181409
1-[4-[6-Chloro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950972
KRAS inhibitor-8
CID 137082313
1-[2-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 137082385
7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one
CID 137147979
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242649
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 163196197
US11236068, Example 6
CID 146625019
1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010255

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601933) is 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KCRTZNVUWSVKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N5O3/c1-3-25(40)38-13-15-39(16-14-38)30-21-17-22(32)26(27-23(33)5-4-6-24(27)41-2)28(34)29(21)35-31(36-30)42-18-19-9-11-37(12-10-19)20-7-8-20/h3-6,17,19-20H,1,7-16,18H2,2H3.
What are the key properties of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 598.09 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).