1-[(3S)-4-[7-(3-aminoisoquinolin-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

C31H33ClFN7O2 — CID 146625070

IUPAC1-[(3S)-4-[7-(3-aminoisoquinolin-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)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H33ClFN7O2/c1-4-25(41)39-12-13-40(18(2)16-39)30-22-15-23(32)26(28-21-10-6-5-8-19(21)14-24(34)35-28)27(33)29(22)36-31(37-30)42-17-20-9-7-11-38(20)3/h4-6,8,10,14-15,18,20H,1,7,9,11-13,16-17H2,2-3H3,(H2,34,35)/t18-,20-/m0/s1
InChIKeyQVNCYWXYBHWCQO-ICSRJNTNSA-N
MW590.10 g/mol
LogP4.92
Rot. Bonds6

About 1-[(3S)-4-[7-(3-aminoisoquinolin-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-aminoisoquinolin-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 146625070) has the molecular formula C31H33ClFN7O2 and a molecular weight of 590.10 g/mol. Its IUPAC name is 1-[(3S)-4-[7-(3-aminoisoquinolin-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-aminoisoquinolin-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 CID146625070
Molecular FormulaC31H33ClFN7O2
Molecular Weight590.10 g/mol
Exact Mass589.24
IUPAC Name1-[(3S)-4-[7-(3-aminoisoquinolin-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)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H33ClFN7O2/c1-4-25(41)39-12-13-40(18(2)16-39)30-22-15-23(32)26(28-21-10-6-5-8-19(21)14-24(34)35-28)27(33)29(22)36-31(37-30)42-17-20-9-7-11-38(20)3/h4-6,8,10,14-15,18,20H,1,7,9,11-13,16-17H2,2-3H3,(H2,34,35)/t18-,20-/m0/s1
InChIKeyQVNCYWXYBHWCQO-ICSRJNTNSA-N
XLogP4.92
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.10
LogP ≤ 54.92
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-aminoisoquinolin-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-aminoisoquinolin-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 146625070) is 1-[(3S)-4-[7-(3-aminoisoquinolin-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-aminoisoquinolin-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-aminoisoquinolin-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)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[7-(3-aminoisoquinolin-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 QVNCYWXYBHWCQO-ICSRJNTNSA-N. The full InChI is InChI=1S/C31H33ClFN7O2/c1-4-25(41)39-12-13-40(18(2)16-39)30-22-15-23(32)26(28-21-10-6-5-8-19(21)14-24(34)35-28)27(33)29(22)36-31(37-30)42-17-20-9-7-11-38(20)3/h4-6,8,10,14-15,18,20H,1,7,9,11-13,16-17H2,2-3H3,(H2,34,35)/t18-,20-/m0/s1.
What are the key properties of 1-[(3S)-4-[7-(3-aminoisoquinolin-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-aminoisoquinolin-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 590.10 g/mol, XLogP of 4.92, 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-aminoisoquinolin-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 146625070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).