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

C29H34F2N8O4S — CID 121280128

IUPACN-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C29H34F2N8O4S/c1-7-27(40)33-22-16-23(26(43-28(30)31)17-25(22)38(6)15-14-36(2)3)35-29-32-13-12-21(34-29)20-18-39(44(41,42)37(4)5)24-11-9-8-10-19(20)24/h7-13,16-18,28H,1,14-15H2,2-6H3,(H,33,40)(H,32,34,35)
InChIKeySNYMAKDKMCAXHS-UHFFFAOYSA-N
MW628.71 g/mol
LogP4.22
Rot. Bonds13

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

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 121280128) has the molecular formula C29H34F2N8O4S and a molecular weight of 628.71 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID121280128
Molecular FormulaC29H34F2N8O4S
Molecular Weight628.71 g/mol
Exact Mass628.24
IUPAC NameN-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C29H34F2N8O4S/c1-7-27(40)33-22-16-23(26(43-28(30)31)17-25(22)38(6)15-14-36(2)3)35-29-32-13-12-21(34-29)20-18-39(44(41,42)37(4)5)24-11-9-8-10-19(20)24/h7-13,16-18,28H,1,14-15H2,2-6H3,(H,33,40)(H,32,34,35)
InChIKeySNYMAKDKMCAXHS-UHFFFAOYSA-N
XLogP4.22
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.71
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

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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-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 121280128) is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is SNYMAKDKMCAXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O4S/c1-7-27(40)33-22-16-23(26(43-28(30)31)17-25(22)38(6)15-14-36(2)3)35-29-32-13-12-21(34-29)20-18-39(44(41,42)37(4)5)24-11-9-8-10-19(20)24/h7-13,16-18,28H,1,14-15H2,2-6H3,(H,33,40)(H,32,34,35).
What are the key properties of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 628.71 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121280128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).