2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone

C81H104ClN19O9 — CID 161380936

IUPAC2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone
SMILESCC[C@]12CCC(CC1=O)C2(C)C.CN1CCN(C(=O)c2ccnc(N3CCC(C(=O)N4N=CC[C@H]4c4ccccc4)CC3)n2)CC1.CN1CCNCC1.O=C(C1CCNCC1)N1N=CC[C@H]1c1ccccc1.O=C(O)c1ccnc(Cl)n1.O=C(O)c1ccnc(N2CCC(C(=O)N3N=CC[C@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C25H31N7O2.C20H21N5O3.C15H19N3O.C11H18O.C5H3ClN2O2.C5H12N2/c1-29-15-17-30(18-16-29)24(34)21-7-11-26-25(28-21)31-13-9-20(10-14-31)23(33)32-22(8-12-27-32)19-5-3-2-4-6-19;26-18(25-17(7-11-22-25)14-4-2-1-3-5-14)15-8-12-24(13-9-15)20-21-10-6-16(23-20)19(27)28;19-15(13-6-9-16-10-7-13)18-14(8-11-17-18)12-4-2-1-3-5-12;1-4-11-6-5-8(7-9(11)12)10(11,2)3;6-5-7-2-1-3(8-5)4(9)10;1-7-4-2-6-3-5-7/h2-7,11-12,20,22H,8-10,13-18H2,1H3;1-6,10-11,15,17H,7-9,12-13H2,(H,27,28);1-5,11,13-14,16H,6-10H2;8H,4-7H2,1-3H3;1-2H,(H,9,10);6H,2-5H2,1H3/t22-;17-;14-;8?,11-;;/m0000../s1
InChIKeyVRSFEEPIBQINMG-LUURWGHUSA-N
MW1523.30 g/mol
LogP9.48
Rot. Bonds12

About 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone

2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone (PubChem CID 161380936) has the molecular formula C81H104ClN19O9 and a molecular weight of 1523.30 g/mol. Its IUPAC name is 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone
PubChem CID161380936
Molecular FormulaC81H104ClN19O9
Molecular Weight1523.30 g/mol
Exact Mass1521.80
IUPAC Name2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone
SMILESCC[C@]12CCC(CC1=O)C2(C)C.CN1CCN(C(=O)c2ccnc(N3CCC(C(=O)N4N=CC[C@H]4c4ccccc4)CC3)n2)CC1.CN1CCNCC1.O=C(C1CCNCC1)N1N=CC[C@H]1c1ccccc1.O=C(O)c1ccnc(Cl)n1.O=C(O)c1ccnc(N2CCC(C(=O)N3N=CC[C@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C25H31N7O2.C20H21N5O3.C15H19N3O.C11H18O.C5H3ClN2O2.C5H12N2/c1-29-15-17-30(18-16-29)24(34)21-7-11-26-25(28-21)31-13-9-20(10-14-31)23(33)32-22(8-12-27-32)19-5-3-2-4-6-19;26-18(25-17(7-11-22-25)14-4-2-1-3-5-14)15-8-12-24(13-9-15)20-21-10-6-16(23-20)19(27)28;19-15(13-6-9-16-10-7-13)18-14(8-11-17-18)12-4-2-1-3-5-12;1-4-11-6-5-8(7-9(11)12)10(11,2)3;6-5-7-2-1-3(8-5)4(9)10;1-7-4-2-6-3-5-7/h2-7,11-12,20,22H,8-10,13-18H2,1H3;1-6,10-11,15,17H,7-9,12-13H2,(H,27,28);1-5,11,13-14,16H,6-10H2;8H,4-7H2,1-3H3;1-2H,(H,9,10);6H,2-5H2,1H3/t22-;17-;14-;8?,11-;;/m0000../s1
InChIKeyVRSFEEPIBQINMG-LUURWGHUSA-N
XLogP9.48
TPSA324.35 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.30
LogP ≤ 59.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[4-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 134521292
[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134522247
[1-(6-chloropyridine-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703730
N-ethyl-4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidine-1-carboxamide
CID 122703629
(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(pyrimidine-2-carbonyl)piperidin-4-yl]methanone
CID 122703779
azetidin-1-yl-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]methanone
CID 166860963
tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate
CID 163392936
[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134521808
(4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109302082
1-[4-[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109302025
[1-(5-fluoropyridine-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703667
[2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302241

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone?
The IUPAC name of 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone (CID 161380936) is 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone?
The canonical SMILES for 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone is CC[C@]12CCC(CC1=O)C2(C)C.CN1CCN(C(=O)c2ccnc(N3CCC(C(=O)N4N=CC[C@H]4c4ccccc4)CC3)n2)CC1.CN1CCNCC1.O=C(C1CCNCC1)N1N=CC[C@H]1c1ccccc1.O=C(O)c1ccnc(Cl)n1.O=C(O)c1ccnc(N2CCC(C(=O)N3N=CC[C@H]3c3ccccc3)CC2)n1.
What is the InChIKey of 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone?
The InChIKey is VRSFEEPIBQINMG-LUURWGHUSA-N. The full InChI is InChI=1S/C25H31N7O2.C20H21N5O3.C15H19N3O.C11H18O.C5H3ClN2O2.C5H12N2/c1-29-15-17-30(18-16-29)24(34)21-7-11-26-25(28-21)31-13-9-20(10-14-31)23(33)32-22(8-12-27-32)19-5-3-2-4-6-19;26-18(25-17(7-11-22-25)14-4-2-1-3-5-14)15-8-12-24(13-9-15)20-21-10-6-16(23-20)19(27)28;19-15(13-6-9-16-10-7-13)18-14(8-11-17-18)12-4-2-1-3-5-12;1-4-11-6-5-8(7-9(11)12)10(11,2)3;6-5-7-2-1-3(8-5)4(9)10;1-7-4-2-6-3-5-7/h2-7,11-12,20,22H,8-10,13-18H2,1H3;1-6,10-11,15,17H,7-9,12-13H2,(H,27,28);1-5,11,13-14,16H,6-10H2;8H,4-7H2,1-3H3;1-2H,(H,9,10);6H,2-5H2,1H3/t22-;17-;14-;8?,11-;;/m0000../s1.
What are the key properties of 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone?
2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone has a molecular weight of 1523.30 g/mol, XLogP of 9.48, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 161380936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).