(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one

C41H43ClF4N8O2 — CID 169488822

IUPAC(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
SMILESC=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CNCC5)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIInChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/m0/s1
InChIKeyXQQOMNLLENOABJ-FXWKYHFRSA-N
MW791.29 g/mol
LogP6.96
Rot. Bonds7

About (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one

(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one (PubChem CID 169488822) has the molecular formula C41H43ClF4N8O2 and a molecular weight of 791.29 g/mol. Its IUPAC name is (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-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-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
PubChem CID169488822
Molecular FormulaC41H43ClF4N8O2
Molecular Weight791.29 g/mol
Exact Mass790.31
IUPAC Name(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
SMILESC=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CNCC5)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIInChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/m0/s1
InChIKeyXQQOMNLLENOABJ-FXWKYHFRSA-N
XLogP6.96
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.29
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-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-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-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-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one (CID 169488822) is (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-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-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-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-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one is C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CNCC5)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1.
What is the InChIKey of (E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one?
The InChIKey is XQQOMNLLENOABJ-FXWKYHFRSA-N. The full InChI is InChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/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-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one?
(E)-1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one has a molecular weight of 791.29 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one is sourced from PubChem (CID 169488822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).