3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide

C31H36N8O4S — CID 155658436

IUPAC3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide
SMILES[2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)cc1C=CC(=O)NS(C)(=O)=O)C([2H])([2H])[2H]
InChIInChI=1S/C31H36N8O4S/c1-20-19-39(5)30-23(18-32)14-22(15-24(20)30)25-10-11-33-31(34-25)35-26-16-21(8-9-29(40)36-44(7,41)42)27(17-28(26)43-6)38(4)13-12-37(2)3/h8-11,14-17,19H,12-13H2,1-7H3,(H,36,40)(H,33,34,35)/i2D3,3D3
InChIKeyMEHLWIKWOAAWPF-XERRXZQWSA-N
MW622.78 g/mol
LogP3.65
Rot. Bonds13

About 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide

3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide (PubChem CID 155658436) has the molecular formula C31H36N8O4S and a molecular weight of 622.78 g/mol. Its IUPAC name is 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide
PubChem CID155658436
Molecular FormulaC31H36N8O4S
Molecular Weight622.78 g/mol
Exact Mass622.30
IUPAC Name3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide
SMILES[2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)cc1C=CC(=O)NS(C)(=O)=O)C([2H])([2H])[2H]
InChIInChI=1S/C31H36N8O4S/c1-20-19-39(5)30-23(18-32)14-22(15-24(20)30)25-10-11-33-31(34-25)35-26-16-21(8-9-29(40)36-44(7,41)42)27(17-28(26)43-6)38(4)13-12-37(2)3/h8-11,14-17,19H,12-13H2,1-7H3,(H,36,40)(H,33,34,35)/i2D3,3D3
InChIKeyMEHLWIKWOAAWPF-XERRXZQWSA-N
XLogP3.65
TPSA145.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide with MolForge

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Related Compounds

N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide
CID 153487701
N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[[1-(dimethylamino)cyclopropyl]methyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 137399368
N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide
CID 137399351
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide
CID 164855272
1-[3-cyano-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-2-(methylamino)phenyl]ethylideneazanium
CID 142514468
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 153412152
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138622311
N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 121280077
4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
CID 137437426
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 157471949
3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 162705829

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide?
The IUPAC name of 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide (CID 155658436) is 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide?
The canonical SMILES for 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide is [2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)c(C)cn4C)n2)cc1C=CC(=O)NS(C)(=O)=O)C([2H])([2H])[2H].
What is the InChIKey of 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide?
The InChIKey is MEHLWIKWOAAWPF-XERRXZQWSA-N. The full InChI is InChI=1S/C31H36N8O4S/c1-20-19-39(5)30-23(18-32)14-22(15-24(20)30)25-10-11-33-31(34-25)35-26-16-21(8-9-29(40)36-44(7,41)42)27(17-28(26)43-6)38(4)13-12-37(2)3/h8-11,14-17,19H,12-13H2,1-7H3,(H,36,40)(H,33,34,35)/i2D3,3D3.
What are the key properties of 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide?
3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide has a molecular weight of 622.78 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylsulfonylprop-2-enamide is sourced from PubChem (CID 155658436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).