1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C31H32ClF2N7O2 — CID 146624922

IUPAC1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4nc(N)c(F)c5ccccc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H32ClF2N7O2/c1-4-23(42)40-12-13-41(17(2)15-40)30-21-14-22(32)24(27-20-10-6-5-9-19(20)25(33)29(35)36-27)26(34)28(21)37-31(38-30)43-16-18-8-7-11-39(18)3/h4-6,9-10,14,17-18H,1,7-8,11-13,15-16H2,2-3H3,(H2,35,36)/t17-,18-/m0/s1
InChIKeyJXLZSUBVIWUVBM-ROUUACIJSA-N
MW608.09 g/mol
LogP5.05
Rot. Bonds6

About 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146624922) has the molecular formula C31H32ClF2N7O2 and a molecular weight of 608.09 g/mol. Its IUPAC name is 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146624922
Molecular FormulaC31H32ClF2N7O2
Molecular Weight608.09 g/mol
Exact Mass607.23
IUPAC Name1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4nc(N)c(F)c5ccccc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H32ClF2N7O2/c1-4-23(42)40-12-13-41(17(2)15-40)30-21-14-22(32)24(27-20-10-6-5-9-19(20)25(33)29(35)36-27)26(34)28(21)37-31(38-30)43-16-18-8-7-11-39(18)3/h4-6,9-10,14,17-18H,1,7-8,11-13,15-16H2,2-3H3,(H2,35,36)/t17-,18-/m0/s1
InChIKeyJXLZSUBVIWUVBM-ROUUACIJSA-N
XLogP5.05
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.09
LogP ≤ 55.05
H-Bond Donors ≤ 51
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-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146624922) is 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4nc(N)c(F)c5ccccc45)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is JXLZSUBVIWUVBM-ROUUACIJSA-N. The full InChI is InChI=1S/C31H32ClF2N7O2/c1-4-23(42)40-12-13-41(17(2)15-40)30-21-14-22(32)24(27-20-10-6-5-9-19(20)25(33)29(35)36-27)26(34)28(21)37-31(38-30)43-16-18-8-7-11-39(18)3/h4-6,9-10,14,17-18H,1,7-8,11-13,15-16H2,2-3H3,(H2,35,36)/t17-,18-/m0/s1.
What are the key properties of 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 608.09 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[7-(3-amino-4-fluoroisoquinolin-1-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).