1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C33H32ClF4N7O2 — CID 146625122

IUPAC1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1
InChIInChI=1S/C33H32ClF4N7O2/c1-5-25(46)44-11-12-45(18(3)15-44)31-21-14-22(34)26(30-27(33(36,37)38)17(2)13-24(39)40-30)28(35)29(21)41-32(42-31)47-23-8-6-7-19-16-43(4)10-9-20(19)23/h5-8,13-14,18H,1,9-12,15-16H2,2-4H3,(H2,39,40)
InChIKeyUHPSEGIQJISYHB-UHFFFAOYSA-N
MW670.11 g/mol
LogP6.40
Rot. Bonds5

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146625122) has the molecular formula C33H32ClF4N7O2 and a molecular weight of 670.11 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146625122
Molecular FormulaC33H32ClF4N7O2
Molecular Weight670.11 g/mol
Exact Mass669.22
IUPAC Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1
InChIInChI=1S/C33H32ClF4N7O2/c1-5-25(46)44-11-12-45(18(3)15-44)31-21-14-22(34)26(30-27(33(36,37)38)17(2)13-24(39)40-30)28(35)29(21)41-32(42-31)47-23-8-6-7-19-16-43(4)10-9-20(19)23/h5-8,13-14,18H,1,9-12,15-16H2,2-4H3,(H2,39,40)
InChIKeyUHPSEGIQJISYHB-UHFFFAOYSA-N
XLogP6.40
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.11
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146625122) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1.
What is the InChIKey of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is UHPSEGIQJISYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF4N7O2/c1-5-25(46)44-11-12-45(18(3)15-44)31-21-14-22(34)26(30-27(33(36,37)38)17(2)13-24(39)40-30)28(35)29(21)41-32(42-31)47-23-8-6-7-19-16-43(4)10-9-20(19)23/h5-8,13-14,18H,1,9-12,15-16H2,2-4H3,(H2,39,40).
What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 670.11 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).