2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

C39H43Cl3N10O3 — CID 159985982

IUPAC2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(N)c(C(=O)N2CCCC[C@H]2c2cc3nc(Cl)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1Cl.Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C20H22ClN5O.C12H15ClN4.C7H6ClNO2/c1-12-6-7-15(22)14(9-12)20(27)25-8-4-3-5-17(25)16-10-18-23-19(21)13(2)11-26(18)24-16;1-8-7-17-11(15-12(8)13)6-10(16-17)9-4-2-3-5-14-9;8-4-1-2-6(9)5(3-4)7(10)11/h6-7,9-11,17H,3-5,8,22H2,1-2H3;6-7,9,14H,2-5H2,1H3;1-3H,9H2,(H,10,11)/t17-;9-;/m00./s1
InChIKeyOGIMQANPGHTMAS-YSDBMNEYSA-N
MW806.20 g/mol
LogP8.08
Rot. Bonds4

About 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 159985982) has the molecular formula C39H43Cl3N10O3 and a molecular weight of 806.20 g/mol. Its IUPAC name is 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID159985982
Molecular FormulaC39H43Cl3N10O3
Molecular Weight806.20 g/mol
Exact Mass804.26
IUPAC Name2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(N)c(C(=O)N2CCCC[C@H]2c2cc3nc(Cl)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1Cl.Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C20H22ClN5O.C12H15ClN4.C7H6ClNO2/c1-12-6-7-15(22)14(9-12)20(27)25-8-4-3-5-17(25)16-10-18-23-19(21)13(2)11-26(18)24-16;1-8-7-17-11(15-12(8)13)6-10(16-17)9-4-2-3-5-14-9;8-4-1-2-6(9)5(3-4)7(10)11/h6-7,9-11,17H,3-5,8,22H2,1-2H3;6-7,9,14H,2-5H2,1H3;1-3H,9H2,(H,10,11)/t17-;9-;/m00./s1
InChIKeyOGIMQANPGHTMAS-YSDBMNEYSA-N
XLogP8.08
TPSA182.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.20
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

US9873709, Example 1-117
CID 117950547
US9873709, Example 1-123
CID 117950574
US11407738, Cmpd No. 512
CID 126623767
4-[6-(4-Piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
CID 117620471
US9873709, Example 1-64
CID 117950307
US9873709, Example 1-67
CID 117950317
US9873709, Example 1-66
CID 117950322
US9873709, Example 1-68
CID 117950323
US9873709, Example 1-52
CID 117950327
US9873709, Example 1-113
CID 117950341
US9873709, Example 1-162
CID 117950344
US9873709, Example 1-112
CID 117950347

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 159985982) is 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is Cc1ccc(N)c(C(=O)N2CCCC[C@H]2c2cc3nc(Cl)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1Cl.Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is OGIMQANPGHTMAS-YSDBMNEYSA-N. The full InChI is InChI=1S/C20H22ClN5O.C12H15ClN4.C7H6ClNO2/c1-12-6-7-15(22)14(9-12)20(27)25-8-4-3-5-17(25)16-10-18-23-19(21)13(2)11-26(18)24-16;1-8-7-17-11(15-12(8)13)6-10(16-17)9-4-2-3-5-14-9;8-4-1-2-6(9)5(3-4)7(10)11/h6-7,9-11,17H,3-5,8,22H2,1-2H3;6-7,9,14H,2-5H2,1H3;1-3H,9H2,(H,10,11)/t17-;9-;/m00./s1.
What are the key properties of 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 806.20 g/mol, XLogP of 8.08, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chlorobenzoic acid;(2-amino-5-methylphenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 159985982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).