N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H36N8O4S — CID 121280285

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H36N8O4S/c1-8-28(38)31-23-17-24(27(41-7)18-26(23)36(6)16-15-34(2)3)33-29-30-14-13-22(32-29)21-19-37(42(39,40)35(4)5)25-12-10-9-11-20(21)25/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33)
InChIKeyVLMFINHKLSUJLY-UHFFFAOYSA-N
MW592.73 g/mol
LogP3.63
Rot. Bonds12

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280285) has the molecular formula C29H36N8O4S and a molecular weight of 592.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID121280285
Molecular FormulaC29H36N8O4S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H36N8O4S/c1-8-28(38)31-23-17-24(27(41-7)18-26(23)36(6)16-15-34(2)3)33-29-30-14-13-22(32-29)21-19-37(42(39,40)35(4)5)25-12-10-9-11-20(21)25/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33)
InChIKeyVLMFINHKLSUJLY-UHFFFAOYSA-N
XLogP3.63
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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N-(5-{[5-Cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{2-dimethylaminoethyl-methylamino}-4-methoxyphenyl)prop-2-enamide
CID 86677270
N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
CID 86677276
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118912891
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121280058
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121280078

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 121280285) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is VLMFINHKLSUJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4S/c1-8-28(38)31-23-17-24(27(41-7)18-26(23)36(6)16-15-34(2)3)33-29-30-14-13-22(32-29)21-19-37(42(39,40)35(4)5)25-12-10-9-11-20(21)25/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 592.73 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).