2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide

C28H37N7O3S — CID 58899688

IUPAC2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4CN(C)CCN(C)C)cc3)CC2)nc1
InChIInChI=1S/C28H37N7O3S/c1-29-27(36)24-19-30-28(31-20-24)34-15-17-35(18-16-34)39(37,38)25-11-9-22(10-12-25)26-8-6-5-7-23(26)21-33(4)14-13-32(2)3/h5-12,19-20H,13-18,21H2,1-4H3,(H,29,36)
InChIKeyDHTRRVJIWCNLPO-UHFFFAOYSA-N
MW551.72 g/mol
LogP2.01
Rot. Bonds10

About 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide

2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide (PubChem CID 58899688) has the molecular formula C28H37N7O3S and a molecular weight of 551.72 g/mol. Its IUPAC name is 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide
PubChem CID58899688
Molecular FormulaC28H37N7O3S
Molecular Weight551.72 g/mol
Exact Mass551.27
IUPAC Name2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4CN(C)CCN(C)C)cc3)CC2)nc1
InChIInChI=1S/C28H37N7O3S/c1-29-27(36)24-19-30-28(31-20-24)34-15-17-35(18-16-34)39(37,38)25-11-9-22(10-12-25)26-8-6-5-7-23(26)21-33(4)14-13-32(2)3/h5-12,19-20H,13-18,21H2,1-4H3,(H,29,36)
InChIKeyDHTRRVJIWCNLPO-UHFFFAOYSA-N
XLogP2.01
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 58845010
N-hydroxy-2-[4-[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 10311892
2-[4-[3-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 24803669
N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58844945
2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 143641628
N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58845103
N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58845150
2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 58845105
N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58844923
2-[4-[4-(4a,9b-dihydrodibenzofuran-4-yl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 59264565
N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 88584489
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 155169604

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide (CID 58899688) is 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide is CNC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4CN(C)CCN(C)C)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide?
The InChIKey is DHTRRVJIWCNLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3S/c1-29-27(36)24-19-30-28(31-20-24)34-15-17-35(18-16-34)39(37,38)25-11-9-22(10-12-25)26-8-6-5-7-23(26)21-33(4)14-13-32(2)3/h5-12,19-20H,13-18,21H2,1-4H3,(H,29,36).
What are the key properties of 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide?
2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide has a molecular weight of 551.72 g/mol, XLogP of 2.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 58899688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).