2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine

C58H85ClN14O5 — CID 159493671

IUPAC2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine
SMILESC[C@@H]1CN(c2ncc(C(=O)NC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.C[C@@H]1CNC[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.NC1CC1.O=C(O)c1cnc(Cl)nc1
InChIInChI=1S/C29H41N7O2.C21H34N4O.C5H3ClN2O2.C3H7N/c1-21-18-35(28-31-16-25(17-32-28)27(37)33-26-8-9-26)19-22(2)36(21)29(38)30-13-10-23-11-14-34(15-12-23)20-24-6-4-3-5-7-24;1-17-14-22-15-18(2)25(17)21(26)23-11-8-19-9-12-24(13-10-19)16-20-6-4-3-5-7-20;6-5-7-1-3(2-8-5)4(9)10;4-3-1-2-3/h3-7,16-17,21-23,26H,8-15,18-20H2,1-2H3,(H,30,38)(H,33,37);3-7,17-19,22H,8-16H2,1-2H3,(H,23,26);1-2H,(H,9,10);3H,1-2,4H2/t21-,22+;17-,18+;;
InChIKeyLYMVMOLJZUENNJ-URXINQPBSA-N
MW1093.86 g/mol
LogP6.90
Rot. Bonds14

About 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine

2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine (PubChem CID 159493671) has the molecular formula C58H85ClN14O5 and a molecular weight of 1093.86 g/mol. Its IUPAC name is 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine.

Molecular Properties

Compound Name2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine
PubChem CID159493671
Molecular FormulaC58H85ClN14O5
Molecular Weight1093.86 g/mol
Exact Mass1092.65
IUPAC Name2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine
SMILESC[C@@H]1CN(c2ncc(C(=O)NC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.C[C@@H]1CNC[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.NC1CC1.O=C(O)c1cnc(Cl)nc1
InChIInChI=1S/C29H41N7O2.C21H34N4O.C5H3ClN2O2.C3H7N/c1-21-18-35(28-31-16-25(17-32-28)27(37)33-26-8-9-26)19-22(2)36(21)29(38)30-13-10-23-11-14-34(15-12-23)20-24-6-4-3-5-7-24;1-17-14-22-15-18(2)25(17)21(26)23-11-8-19-9-12-24(13-10-19)16-20-6-4-3-5-7-20;6-5-7-1-3(2-8-5)4(9)10;4-3-1-2-3/h3-7,16-17,21-23,26H,8-15,18-20H2,1-2H3,(H,30,38)(H,33,37);3-7,17-19,22H,8-16H2,1-2H3,(H,23,26);1-2H,(H,9,10);3H,1-2,4H2/t21-,22+;17-,18+;;
InChIKeyLYMVMOLJZUENNJ-URXINQPBSA-N
XLogP6.90
TPSA230.41 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001093.86
LogP ≤ 56.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine with MolForge

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Related Compounds

US11033539, Cpd. No. 27-1
CID 129124749
US11033539, Cpd. No. 5-2
CID 160310139
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride
CID 161273922
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride
CID 167638333
2-[4-[(E)-2-acetamido-4-phenylbut-3-enyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 57733219
4-[2-[(5-Carboxy-2-phenylpyrimidin-4-yl)amino]ethylamino]-2-phenylpyrimidine-5-carboxylic acid
CID 68569252
2-[4-(2-Acetamido-4-phenylbut-3-enyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 91225542
2-[(3R)-4-[[(2S,5R)-1-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 132022672
2-[4-[[(2S,5R)-1-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 132022673
N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid
CID 159756524
1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid
CID 160157813
2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide
CID 163204330

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine?
The IUPAC name of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine (CID 159493671) is 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine.
What is the SMILES notation for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine?
The canonical SMILES for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine is C[C@@H]1CN(c2ncc(C(=O)NC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.C[C@@H]1CNC[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.NC1CC1.O=C(O)c1cnc(Cl)nc1.
What is the InChIKey of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine?
The InChIKey is LYMVMOLJZUENNJ-URXINQPBSA-N. The full InChI is InChI=1S/C29H41N7O2.C21H34N4O.C5H3ClN2O2.C3H7N/c1-21-18-35(28-31-16-25(17-32-28)27(37)33-26-8-9-26)19-22(2)36(21)29(38)30-13-10-23-11-14-34(15-12-23)20-24-6-4-3-5-7-24;1-17-14-22-15-18(2)25(17)21(26)23-11-8-19-9-12-24(13-10-19)16-20-6-4-3-5-7-20;6-5-7-1-3(2-8-5)4(9)10;4-3-1-2-3/h3-7,16-17,21-23,26H,8-15,18-20H2,1-2H3,(H,30,38)(H,33,37);3-7,17-19,22H,8-16H2,1-2H3,(H,23,26);1-2H,(H,9,10);3H,1-2,4H2/t21-,22+;17-,18+;;.
What are the key properties of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine?
2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine has a molecular weight of 1093.86 g/mol, XLogP of 6.90, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-cyclopropylpyrimidine-5-carboxamide;(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethylpiperazine-1-carboxamide;2-chloropyrimidine-5-carboxylic acid;cyclopropanamine is sourced from PubChem (CID 159493671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).