N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine

C36H56N8O3S — CID 157101273

IUPACN,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCNCC2)cc1.CC(C)c1cncc(C(=O)N(C)C)c1.Cc1nc(C(C)C)cc(N2CCNCC2)n1
InChIInChI=1S/C13H20N2O2S.C12H20N4.C11H16N2O/c1-11(2)12-3-5-13(6-4-12)18(16,17)15-9-7-14-8-10-15;1-9(2)11-8-12(15-10(3)14-11)16-6-4-13-5-7-16;1-8(2)9-5-10(7-12-6-9)11(14)13(3)4/h3-6,11,14H,7-10H2,1-2H3;8-9,13H,4-7H2,1-3H3;5-8H,1-4H3
InChIKeyAFUDCKDPBTVGNB-UHFFFAOYSA-N
MW680.96 g/mol
LogP4.63
Rot. Bonds7

About N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine

N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine (PubChem CID 157101273) has the molecular formula C36H56N8O3S and a molecular weight of 680.96 g/mol. Its IUPAC name is N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound NameN,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine
PubChem CID157101273
Molecular FormulaC36H56N8O3S
Molecular Weight680.96 g/mol
Exact Mass680.42
IUPAC NameN,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCNCC2)cc1.CC(C)c1cncc(C(=O)N(C)C)c1.Cc1nc(C(C)C)cc(N2CCNCC2)n1
InChIInChI=1S/C13H20N2O2S.C12H20N4.C11H16N2O/c1-11(2)12-3-5-13(6-4-12)18(16,17)15-9-7-14-8-10-15;1-9(2)11-8-12(15-10(3)14-11)16-6-4-13-5-7-16;1-8(2)9-5-10(7-12-6-9)11(14)13(3)4/h3-6,11,14H,7-10H2,1-2H3;8-9,13H,4-7H2,1-3H3;5-8H,1-4H3
InChIKeyAFUDCKDPBTVGNB-UHFFFAOYSA-N
XLogP4.63
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.96
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine with MolForge

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Related Compounds

(4-(7-Butyl-9-(pyridin-2-ylsulfonyl)-3,9-diazaspiro[5.5]undecan-3-yl)-4-methylpiperidin-1-yl)(4,6-dimethylpyrimidin-5-yl)methanone
CID 25230826
N-[[4-(2-propan-2-yl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]pyridine-3-carboxamide
CID 44522198
2-amino-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyridine-3-carboxamide
CID 10275824
2-[4-[6-[[1-(2-Cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134493268
4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-benzamide
CID 44353953
1-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-ethanone
CID 44353954
4-((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)-N-(4-sulfamoylphenethyl)-benzamide
CID 52942279
N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide
CID 166132574
2-amino-5-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 72200791
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3-pyrimidin-2-ylphenyl)sulfonylpyrrole-3-carboxamide
CID 66723385
N-methyl-5-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]pyridine-2-sulfonamide
CID 66959284
N-[2-[4-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 69930398

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine?
The IUPAC name of N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine (CID 157101273) is N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine?
The canonical SMILES for N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine is CC(C)c1ccc(S(=O)(=O)N2CCNCC2)cc1.CC(C)c1cncc(C(=O)N(C)C)c1.Cc1nc(C(C)C)cc(N2CCNCC2)n1.
What is the InChIKey of N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine?
The InChIKey is AFUDCKDPBTVGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.C12H20N4.C11H16N2O/c1-11(2)12-3-5-13(6-4-12)18(16,17)15-9-7-14-8-10-15;1-9(2)11-8-12(15-10(3)14-11)16-6-4-13-5-7-16;1-8(2)9-5-10(7-12-6-9)11(14)13(3)4/h3-6,11,14H,7-10H2,1-2H3;8-9,13H,4-7H2,1-3H3;5-8H,1-4H3.
What are the key properties of N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine?
N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine has a molecular weight of 680.96 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide;2-methyl-4-piperazin-1-yl-6-propan-2-ylpyrimidine;1-(4-propan-2-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 157101273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).