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]piperazin-1-yl]prop-2-en-1-one

C32H30ClF4N7O2 — CID 146652889

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]piperazin-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)CC1
InChIInChI=1S/C32H30ClF4N7O2/c1-4-24(45)43-10-12-44(13-11-43)30-20-15-21(33)25(29-26(32(35,36)37)17(2)14-23(38)39-29)27(34)28(20)40-31(41-30)46-22-7-5-6-18-16-42(3)9-8-19(18)22/h4-7,14-15H,1,8-13,16H2,2-3H3,(H2,38,39)
InChIKeyBZLUYXROWYUXMT-UHFFFAOYSA-N
MW656.08 g/mol
LogP6.01
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]piperazin-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]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146652889) has the molecular formula C32H30ClF4N7O2 and a molecular weight of 656.08 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]piperazin-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]piperazin-1-yl]prop-2-en-1-one
PubChem CID146652889
Molecular FormulaC32H30ClF4N7O2
Molecular Weight656.08 g/mol
Exact Mass655.21
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]piperazin-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)CC1
InChIInChI=1S/C32H30ClF4N7O2/c1-4-24(45)43-10-12-44(13-11-43)30-20-15-21(33)25(29-26(32(35,36)37)17(2)14-23(38)39-29)27(34)28(20)40-31(41-30)46-22-7-5-6-18-16-42(3)9-8-19(18)22/h4-7,14-15H,1,8-13,16H2,2-3H3,(H2,38,39)
InChIKeyBZLUYXROWYUXMT-UHFFFAOYSA-N
XLogP6.01
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.08
LogP ≤ 56.01
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]piperazin-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]piperazin-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]piperazin-1-yl]prop-2-en-1-one (CID 146652889) 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]piperazin-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]piperazin-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]piperazin-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)CC1.
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]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BZLUYXROWYUXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF4N7O2/c1-4-24(45)43-10-12-44(13-11-43)30-20-15-21(33)25(29-26(32(35,36)37)17(2)14-23(38)39-29)27(34)28(20)40-31(41-30)46-22-7-5-6-18-16-42(3)9-8-19(18)22/h4-7,14-15H,1,8-13,16H2,2-3H3,(H2,38,39).
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]piperazin-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]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 656.08 g/mol, XLogP of 6.01, 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]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146652889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).