(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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one

C41H46ClF4N9O2 — CID 169488821

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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one
SMILESC=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cc(CN(C)C)c(C)cn4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIInChI=1S/C41H46ClF4N9O2/c1-23-17-40(10-7-11-54(40)19-23)22-57-39-50-36-29(16-30(42)33(35(36)43)37-34(41(44,45)46)24(2)14-31(47)49-37)38(51-39)55-13-12-53(20-26(55)4)32(56)9-8-28-15-27(21-52(5)6)25(3)18-48-28/h8-9,14-16,18,26H,1,7,10-13,17,19-22H2,2-6H3,(H2,47,49)/b9-8+/t26-,40-/m0/s1
InChIKeyARFKGOAWGZZHCX-HGVRHMOLSA-N
MW808.33 g/mol
LogP7.08
Rot. Bonds9

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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one (PubChem CID 169488821) has the molecular formula C41H46ClF4N9O2 and a molecular weight of 808.33 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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one
PubChem CID169488821
Molecular FormulaC41H46ClF4N9O2
Molecular Weight808.33 g/mol
Exact Mass807.34
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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one
SMILESC=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cc(CN(C)C)c(C)cn4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIInChI=1S/C41H46ClF4N9O2/c1-23-17-40(10-7-11-54(40)19-23)22-57-39-50-36-29(16-30(42)33(35(36)43)37-34(41(44,45)46)24(2)14-31(47)49-37)38(51-39)55-13-12-53(20-26(55)4)32(56)9-8-28-15-27(21-52(5)6)25(3)18-48-28/h8-9,14-16,18,26H,1,7,10-13,17,19-22H2,2-6H3,(H2,47,49)/b9-8+/t26-,40-/m0/s1
InChIKeyARFKGOAWGZZHCX-HGVRHMOLSA-N
XLogP7.08
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.33
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one (CID 169488821) 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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one is C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cc(CN(C)C)c(C)cn4)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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one?
The InChIKey is ARFKGOAWGZZHCX-HGVRHMOLSA-N. The full InChI is InChI=1S/C41H46ClF4N9O2/c1-23-17-40(10-7-11-54(40)19-23)22-57-39-50-36-29(16-30(42)33(35(36)43)37-34(41(44,45)46)24(2)14-31(47)49-37)38(51-39)55-13-12-53(20-26(55)4)32(56)9-8-28-15-27(21-52(5)6)25(3)18-48-28/h8-9,14-16,18,26H,1,7,10-13,17,19-22H2,2-6H3,(H2,47,49)/b9-8+/t26-,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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one has a molecular weight of 808.33 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-[4-[(dimethylamino)methyl]-5-methyl-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 169488821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).