(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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one

C43H45ClF4N8O2 — CID 170835991

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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one
SMILESC=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CN4CCC5C4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIInChI=1S/C43H45ClF4N8O2/c1-24-18-42(11-5-12-55(42)19-24)23-58-41-51-38-30(17-32(44)35(37(38)45)39-36(43(46,47)48)25(2)16-33(49)50-39)40(52-41)56-15-14-54(20-26(56)3)34(57)9-8-27-6-4-7-29-28-10-13-53(21-28)22-31(27)29/h4,6-9,16-17,26,28H,1,5,10-15,18-23H2,2-3H3,(H2,49,50)/b9-8+/t26-,28?,42-/m0/s1
InChIKeyVALDJEIZODIXIN-UKTBRIRYSA-N
MW817.33 g/mol
LogP7.62
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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one (PubChem CID 170835991) has the molecular formula C43H45ClF4N8O2 and a molecular weight of 817.33 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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one
PubChem CID170835991
Molecular FormulaC43H45ClF4N8O2
Molecular Weight817.33 g/mol
Exact Mass816.33
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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one
SMILESC=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CN4CCC5C4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIInChI=1S/C43H45ClF4N8O2/c1-24-18-42(11-5-12-55(42)19-24)23-58-41-51-38-30(17-32(44)35(37(38)45)39-36(43(46,47)48)25(2)16-33(49)50-39)40(52-41)56-15-14-54(20-26(56)3)34(57)9-8-27-6-4-7-29-28-10-13-53(21-28)22-31(27)29/h4,6-9,16-17,26,28H,1,5,10-15,18-23H2,2-3H3,(H2,49,50)/b9-8+/t26-,28?,42-/m0/s1
InChIKeyVALDJEIZODIXIN-UKTBRIRYSA-N
XLogP7.62
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.33
LogP ≤ 57.62
H-Bond Donors ≤ 51
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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one (CID 170835991) 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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one is C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CN4CCC5C4)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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one?
The InChIKey is VALDJEIZODIXIN-UKTBRIRYSA-N. The full InChI is InChI=1S/C43H45ClF4N8O2/c1-24-18-42(11-5-12-55(42)19-24)23-58-41-51-38-30(17-32(44)35(37(38)45)39-36(43(46,47)48)25(2)16-33(49)50-39)40(52-41)56-15-14-54(20-26(56)3)34(57)9-8-27-6-4-7-29-28-10-13-53(21-28)22-31(27)29/h4,6-9,16-17,26,28H,1,5,10-15,18-23H2,2-3H3,(H2,49,50)/b9-8+/t26-,28?,42-/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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one has a molecular weight of 817.33 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 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-(9-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-6-yl)prop-2-en-1-one is sourced from PubChem (CID 170835991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).