N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide

C42H60N10O5S2 — CID 158427167

IUPACN-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
SMILESC.C=CC(=O)Nc1ccccc1Cc1nccc(N2CCCC(NS(=O)(=O)CCC)C2)n1.CCCS(=O)(=O)NC1CCCN(c2ccnc(Cc3ccccc3N)n2)C1
InChIInChI=1S/C22H29N5O3S.C19H27N5O2S.CH4/c1-3-14-31(29,30)26-18-9-7-13-27(16-18)21-11-12-23-20(25-21)15-17-8-5-6-10-19(17)24-22(28)4-2;1-2-12-27(25,26)23-16-7-5-11-24(14-16)19-9-10-21-18(22-19)13-15-6-3-4-8-17(15)20;/h4-6,8,10-12,18,26H,2-3,7,9,13-16H2,1H3,(H,24,28);3-4,6,8-10,16,23H,2,5,7,11-14,20H2,1H3;1H4
InChIKeyHBESAIXYIQJLCE-UHFFFAOYSA-N
MW849.14 g/mol
LogP5.07
Rot. Bonds16

About N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide

N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide (PubChem CID 158427167) has the molecular formula C42H60N10O5S2 and a molecular weight of 849.14 g/mol. Its IUPAC name is N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
PubChem CID158427167
Molecular FormulaC42H60N10O5S2
Molecular Weight849.14 g/mol
Exact Mass848.42
IUPAC NameN-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
SMILESC.C=CC(=O)Nc1ccccc1Cc1nccc(N2CCCC(NS(=O)(=O)CCC)C2)n1.CCCS(=O)(=O)NC1CCCN(c2ccnc(Cc3ccccc3N)n2)C1
InChIInChI=1S/C22H29N5O3S.C19H27N5O2S.CH4/c1-3-14-31(29,30)26-18-9-7-13-27(16-18)21-11-12-23-20(25-21)15-17-8-5-6-10-19(17)24-22(28)4-2;1-2-12-27(25,26)23-16-7-5-11-24(14-16)19-9-10-21-18(22-19)13-15-6-3-4-8-17(15)20;/h4-6,8,10-12,18,26H,2-3,7,9,13-16H2,1H3,(H,24,28);3-4,6,8-10,16,23H,2,5,7,11-14,20H2,1H3;1H4
InChIKeyHBESAIXYIQJLCE-UHFFFAOYSA-N
XLogP5.07
TPSA205.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.14
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide
CID 129409162
tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 158222237
N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 118966091
N-(2-ethylphenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112901009
N-[2-[2-[3-(ethylsulfamoyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420720
N-[1-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-2-pyridinyl]piperidin-3-yl]prop-2-enamide
CID 118116913
3-(2-aminophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 125118161
(3S)-N-(2-ethylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452595
N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068
2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]acetic acid
CID 43715625
3-(2-aminophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 120612580
1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159883315

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide (CID 158427167) is N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide is C.C=CC(=O)Nc1ccccc1Cc1nccc(N2CCCC(NS(=O)(=O)CCC)C2)n1.CCCS(=O)(=O)NC1CCCN(c2ccnc(Cc3ccccc3N)n2)C1.
What is the InChIKey of N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is HBESAIXYIQJLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S.C19H27N5O2S.CH4/c1-3-14-31(29,30)26-18-9-7-13-27(16-18)21-11-12-23-20(25-21)15-17-8-5-6-10-19(17)24-22(28)4-2;1-2-12-27(25,26)23-16-7-5-11-24(14-16)19-9-10-21-18(22-19)13-15-6-3-4-8-17(15)20;/h4-6,8,10-12,18,26H,2-3,7,9,13-16H2,1H3,(H,24,28);3-4,6,8-10,16,23H,2,5,7,11-14,20H2,1H3;1H4.
What are the key properties of N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?
N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 849.14 g/mol, XLogP of 5.07, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 158427167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).