N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide

C24H33N7O5S2 — CID 87932844

IUPACN-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(S(C)(=O)=O)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H33N7O5S2/c1-5-30-10-12-31(13-11-30)20-8-6-18(7-9-20)23(32)27-16-19-15-26-21(14-25)29-22(19)28-17-24(2,37(3,33)34)38(4,35)36/h6-9,15H,5,10-13,16-17H2,1-4H3,(H,27,32)(H,26,28,29)
InChIKeyBEXCNPLNOHGORB-UHFFFAOYSA-N
MW563.71 g/mol
LogP0.64
Rot. Bonds10

About N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide

N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 87932844) has the molecular formula C24H33N7O5S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide
PubChem CID87932844
Molecular FormulaC24H33N7O5S2
Molecular Weight563.71 g/mol
Exact Mass563.20
IUPAC NameN-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(S(C)(=O)=O)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H33N7O5S2/c1-5-30-10-12-31(13-11-30)20-8-6-18(7-9-20)23(32)27-16-19-15-26-21(14-25)29-22(19)28-17-24(2,37(3,33)34)38(4,35)36/h6-9,15H,5,10-13,16-17H2,1-4H3,(H,27,32)(H,26,28,29)
InChIKeyBEXCNPLNOHGORB-UHFFFAOYSA-N
XLogP0.64
TPSA165.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[[2-cyano-4-(2,2-dimethylpropylamino)pyrimidin-5-yl]methyl]-4-[4-(2-ethoxyethyl)piperazin-1-yl]benzamide
CID 11619941
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
CID 143419560
4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-2,3-dimethylpentyl)benzamide
CID 111477879
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
CID 46914199
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
4-(4-ethylpiperazin-1-yl)-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002142
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419529
5-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
CID 89021504
4-cyano-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224510
2-cyano-4-(2,2-dimethylpropylamino)-N-[2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]propan-2-yl]pyrimidine-5-carboxamide
CID 91395110
4-(5-methylpyrazol-1-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 39172813
4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 55715854

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide?
The IUPAC name of N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 87932844) is N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide is CCN1CCN(c2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(S(C)(=O)=O)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide?
The InChIKey is BEXCNPLNOHGORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O5S2/c1-5-30-10-12-31(13-11-30)20-8-6-18(7-9-20)23(32)27-16-19-15-26-21(14-25)29-22(19)28-17-24(2,37(3,33)34)38(4,35)36/h6-9,15H,5,10-13,16-17H2,1-4H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide?
N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 563.71 g/mol, XLogP of 0.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,2-bis(methylsulfonyl)propylamino]-2-cyanopyrimidin-5-yl]methyl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 87932844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).