2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide

C65H63N15O4S3 — CID 158352678

About 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide

2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 158352678) has the molecular formula C65H63N15O4S3 and a molecular weight of 1214.52 g/mol. Its IUPAC name is 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 158352678
• Molecular Formula: C65H63N15O4S3
• Molecular Weight: 1214.52 g/mol
• Exact Mass: 1213.43
• IUPAC Name: 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide
• SMILES: CCC(C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccccc1C.Cc1ccc(C2(C(=O)Nc3cccc(CSc4ncnc5[nH]ncc45)c3)CC2)cc1.O=C1CCC(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)CC1
• InChI: InChI=1S/C23H21N5OS.C23H23N5OS.C19H19N5O2S/c1-15-5-7-17(8-6-15)23(9-10-23)22(29)27-18-4-2-3-16(11-18)13-30-21-19-12-26-28-20(19)24-14-25-21;1-3-18(19-10-5-4-7-15(19)2)22(29)27-17-9-6-8-16(11-17)13-30-23-20-12-26-28-21(20)24-14-25-23;25-15-6-4-13(5-7-15)18(26)23-14-3-1-2-12(8-14)10-27-19-16-9-22-24-17(16)20-11-21-19/h2-8,11-12,14H,9-10,13H2,1H3,(H,27,29)(H,24,25,26,28);4-12,14,18H,3,13H2,1-2H3,(H,27,29)(H,24,25,26,28);1-3,8-9,11,13H,4-7,10H2,(H,23,26)(H,20,21,22,24)
• InChIKey: GSMVXIHNASYZLK-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 267.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1214.52
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide (CID 158352678) is 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide is CCC(C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccccc1C.Cc1ccc(C2(C(=O)Nc3cccc(CSc4ncnc5[nH]ncc45)c3)CC2)cc1.O=C1CCC(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)CC1.

What is the InChIKey of 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide?

The InChIKey is GSMVXIHNASYZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS.C23H23N5OS.C19H19N5O2S/c1-15-5-7-17(8-6-15)23(9-10-23)22(29)27-18-4-2-3-16(11-18)13-30-21-19-12-26-28-20(19)24-14-25-21;1-3-18(19-10-5-4-7-15(19)2)22(29)27-17-9-6-8-16(11-17)13-30-23-20-12-26-28-21(20)24-14-25-23;25-15-6-4-13(5-7-15)18(26)23-14-3-1-2-12(8-14)10-27-19-16-9-22-24-17(16)20-11-21-19/h2-8,11-12,14H,9-10,13H2,1H3,(H,27,29)(H,24,25,26,28);4-12,14,18H,3,13H2,1-2H3,(H,27,29)(H,24,25,26,28);1-3,8-9,11,13H,4-7,10H2,(H,23,26)(H,20,21,22,24).

What are the key properties of 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide?

2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 1214.52 g/mol, XLogP of 13.05, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1-(4-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide;4-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 158352678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).