(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one

C30H33ClF5N7O2 — CID 146625001

IUPAC(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CF)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H33ClF5N7O2/c1-16-12-21(37)38-27(24(16)30(34,35)36)23-20(31)13-19-26(25(23)33)39-29(45-15-18-6-5-9-41(18)3)40-28(19)43-11-10-42(14-17(43)2)22(44)7-4-8-32/h4,7,12-13,17-18H,5-6,8-11,14-15H2,1-3H3,(H2,37,38)/b7-4+/t17-,18-/m0/s1
InChIKeyGPOJTNHHDXMTFF-LETPOXDLSA-N
MW654.08 g/mol
LogP5.43
Rot. Bonds7

About (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one

(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 146625001) has the molecular formula C30H33ClF5N7O2 and a molecular weight of 654.08 g/mol. Its IUPAC name is (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one
PubChem CID146625001
Molecular FormulaC30H33ClF5N7O2
Molecular Weight654.08 g/mol
Exact Mass653.23
IUPAC Name(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CF)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H33ClF5N7O2/c1-16-12-21(37)38-27(24(16)30(34,35)36)23-20(31)13-19-26(25(23)33)39-29(45-15-18-6-5-9-41(18)3)40-28(19)43-11-10-42(14-17(43)2)22(44)7-4-8-32/h4,7,12-13,17-18H,5-6,8-11,14-15H2,1-3H3,(H2,37,38)/b7-4+/t17-,18-/m0/s1
InChIKeyGPOJTNHHDXMTFF-LETPOXDLSA-N
XLogP5.43
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.08
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one (CID 146625001) is (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CF)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F.
What is the InChIKey of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one?
The InChIKey is GPOJTNHHDXMTFF-LETPOXDLSA-N. The full InChI is InChI=1S/C30H33ClF5N7O2/c1-16-12-21(37)38-27(24(16)30(34,35)36)23-20(31)13-19-26(25(23)33)39-29(45-15-18-6-5-9-41(18)3)40-28(19)43-11-10-42(14-17(43)2)22(44)7-4-8-32/h4,7,12-13,17-18H,5-6,8-11,14-15H2,1-3H3,(H2,37,38)/b7-4+/t17-,18-/m0/s1.
What are the key properties of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one?
(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 654.08 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 146625001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).