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

C29H34ClF2N7O2 — CID 146625048

IUPAC1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C29H34ClF2N7O2/c1-6-23(40)38-7-8-39(16(3)12-38)28-20-11-21(30)24(26-17(4)15(2)9-22(33)34-26)25(32)27(20)35-29(36-28)41-14-19-10-18(31)13-37(19)5/h6,9,11,16,18-19H,1,7-8,10,12-14H2,2-5H3,(H2,33,34)/t16-,18+,19-/m0/s1
InChIKeyQCLCFZJLBNSVJF-UHOSZYNNSA-N
MW586.09 g/mol
LogP4.33
Rot. Bonds6

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

1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146625048) has the molecular formula C29H34ClF2N7O2 and a molecular weight of 586.09 g/mol. Its IUPAC name is 1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146625048
Molecular FormulaC29H34ClF2N7O2
Molecular Weight586.09 g/mol
Exact Mass585.24
IUPAC Name1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C29H34ClF2N7O2/c1-6-23(40)38-7-8-39(16(3)12-38)28-20-11-21(30)24(26-17(4)15(2)9-22(33)34-26)25(32)27(20)35-29(36-28)41-14-19-10-18(31)13-37(19)5/h6,9,11,16,18-19H,1,7-8,10,12-14H2,2-5H3,(H2,33,34)/t16-,18+,19-/m0/s1
InChIKeyQCLCFZJLBNSVJF-UHOSZYNNSA-N
XLogP4.33
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.09
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146625048) is 1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-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]3C[C@@H](F)CN3C)nc3c(F)c(-c4nc(N)cc(C)c4C)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is QCLCFZJLBNSVJF-UHOSZYNNSA-N. The full InChI is InChI=1S/C29H34ClF2N7O2/c1-6-23(40)38-7-8-39(16(3)12-38)28-20-11-21(30)24(26-17(4)15(2)9-22(33)34-26)25(32)27(20)35-29(36-28)41-14-19-10-18(31)13-37(19)5/h6,9,11,16,18-19H,1,7-8,10,12-14H2,2-5H3,(H2,33,34)/t16-,18+,19-/m0/s1.
What are the key properties of 1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 586.09 g/mol, XLogP of 4.33, 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-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).