N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid

C50H66N12O7S2 — CID 157360839

IUPACN-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(NC4CC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3)nn2c(NC2CC2)c1C
InChIInChI=1S/C25H32N6O3S.C16H23N5.C9H11NO4S/c1-15-8-11-20(29-35(4,33)34)19(13-15)25(32)30-12-6-5-7-22(30)21-14-23-26-17(3)16(2)24(31(23)28-21)27-18-9-10-18;1-10-11(2)18-15-9-14(13-5-3-4-8-17-13)20-21(15)16(10)19-12-6-7-12;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h8,11,13-14,18,22,27,29H,5-7,9-10,12H2,1-4H3;9,12-13,17,19H,3-8H2,1-2H3;3-5,10H,1-2H3,(H,11,12)/t22-;13-;/m00./s1
InChIKeyBIPVGHQCBLHCIV-HNUNYIIXSA-N
MW1011.29 g/mol
LogP7.77
Rot. Bonds12

About N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid

N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid (PubChem CID 157360839) has the molecular formula C50H66N12O7S2 and a molecular weight of 1011.29 g/mol. Its IUPAC name is N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid.

Molecular Properties

Compound NameN-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid
PubChem CID157360839
Molecular FormulaC50H66N12O7S2
Molecular Weight1011.29 g/mol
Exact Mass1010.46
IUPAC NameN-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(NC4CC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3)nn2c(NC2CC2)c1C
InChIInChI=1S/C25H32N6O3S.C16H23N5.C9H11NO4S/c1-15-8-11-20(29-35(4,33)34)19(13-15)25(32)30-12-6-5-7-22(30)21-14-23-26-17(3)16(2)24(31(23)28-21)27-18-9-10-18;1-10-11(2)18-15-9-14(13-5-3-4-8-17-13)20-21(15)16(10)19-12-6-7-12;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h8,11,13-14,18,22,27,29H,5-7,9-10,12H2,1-4H3;9,12-13,17,19H,3-8H2,1-2H3;3-5,10H,1-2H3,(H,11,12)/t22-;13-;/m00./s1
InChIKeyBIPVGHQCBLHCIV-HNUNYIIXSA-N
XLogP7.77
TPSA246.42 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001011.29
LogP ≤ 57.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-2-[[2-[7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropyl]methylsulfonylamino]benzoic acid
CID 164125030
5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid
CID 130205346
[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 130205408
2-(methanesulfonamido)-5-methylbenzoic acid;N,N,5,6-tetramethyl-2-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 144302718
5,6-Dimethyl-7-piperidin-1-yl-2-piperidin-2-ylpyrazolo[1,5-a]pyrimidine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 144302906
5-[2-[7-(cyclopropylamino)-5-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]-2-(methanesulfonamido)benzoic acid
CID 144302970
5,6-Dimethyl-2-piperidin-2-yl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 144303111
2-(methanesulfonamido)-5-[[2-[7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropyl]methyl]benzoic acid
CID 146791372
2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
CID 155743114
tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride
CID 157253869
tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
CID 157267508
5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methylphenyl]methanone;2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methylbenzoic acid;methane
CID 157317994

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid?
The IUPAC name of N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid (CID 157360839) is N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid.
What is the SMILES notation for N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid?
The canonical SMILES for N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(NC4CC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3)nn2c(NC2CC2)c1C.
What is the InChIKey of N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid?
The InChIKey is BIPVGHQCBLHCIV-HNUNYIIXSA-N. The full InChI is InChI=1S/C25H32N6O3S.C16H23N5.C9H11NO4S/c1-15-8-11-20(29-35(4,33)34)19(13-15)25(32)30-12-6-5-7-22(30)21-14-23-26-17(3)16(2)24(31(23)28-21)27-18-9-10-18;1-10-11(2)18-15-9-14(13-5-3-4-8-17-13)20-21(15)16(10)19-12-6-7-12;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h8,11,13-14,18,22,27,29H,5-7,9-10,12H2,1-4H3;9,12-13,17,19H,3-8H2,1-2H3;3-5,10H,1-2H3,(H,11,12)/t22-;13-;/m00./s1.
What are the key properties of N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid?
N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid has a molecular weight of 1011.29 g/mol, XLogP of 7.77, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid is sourced from PubChem (CID 157360839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).