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

C30H33ClF2N6O3 — CID 122606438

IUPAC1-[4-[6-chloro-2-[(4-cyclopropylpiperazin-1-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(OCN3CCN(C4CC4)CC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C30H33ClF2N6O3/c1-3-24(40)38-13-15-39(16-14-38)29-20-17-21(31)25(26-22(32)5-4-6-23(26)41-2)27(33)28(20)34-30(35-29)42-18-36-9-11-37(12-10-36)19-7-8-19/h3-6,17,19H,1,7-16,18H2,2H3
InChIKeyKTPWVTZSVGCDFC-UHFFFAOYSA-N
MW599.08 g/mol
LogP4.19
Rot. Bonds8

About 1-[4-[6-chloro-2-[(4-cyclopropylpiperazin-1-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-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122606438) has the molecular formula C30H33ClF2N6O3 and a molecular weight of 599.08 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[(4-cyclopropylpiperazin-1-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-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122606438
Molecular FormulaC30H33ClF2N6O3
Molecular Weight599.08 g/mol
Exact Mass598.23
IUPAC Name1-[4-[6-chloro-2-[(4-cyclopropylpiperazin-1-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(OCN3CCN(C4CC4)CC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C30H33ClF2N6O3/c1-3-24(40)38-13-15-39(16-14-38)29-20-17-21(31)25(26-22(32)5-4-6-23(26)41-2)27(33)28(20)34-30(35-29)42-18-36-9-11-37(12-10-36)19-7-8-19/h3-6,17,19H,1,7-16,18H2,2H3
InChIKeyKTPWVTZSVGCDFC-UHFFFAOYSA-N
XLogP4.19
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.08
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[6-chloro-2-[(4-cyclopropylpiperazin-1-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-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122606438) is 1-[4-[6-chloro-2-[(4-cyclopropylpiperazin-1-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-[(4-cyclopropylpiperazin-1-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-[(4-cyclopropylpiperazin-1-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(OCN3CCN(C4CC4)CC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[(4-cyclopropylpiperazin-1-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KTPWVTZSVGCDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O3/c1-3-24(40)38-13-15-39(16-14-38)29-20-17-21(31)25(26-22(32)5-4-6-23(26)41-2)27(33)28(20)34-30(35-29)42-18-36-9-11-37(12-10-36)19-7-8-19/h3-6,17,19H,1,7-16,18H2,2H3.
What are the key properties of 1-[4-[6-chloro-2-[(4-cyclopropylpiperazin-1-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-[(4-cyclopropylpiperazin-1-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 599.08 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[(4-cyclopropylpiperazin-1-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 122606438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).