1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

C42H44N14O3 — CID 167576817

About 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (PubChem CID 167576817) has the molecular formula C42H44N14O3 and a molecular weight of 792.91 g/mol. Its IUPAC name is 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
• PubChem CID: 167576817
• Molecular Formula: C42H44N14O3
• Molecular Weight: 792.91 g/mol
• Exact Mass: 792.37
• IUPAC Name: 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1(CN)CC1.[C-]#[N+]C1(CNC(=O)c2ccc(-c3nc(Nc4cnn(C)c4)ncc3C)cc2)CC1
• InChI: InChI=1S/C21H21N7O.C16H15N5O2.C5H8N2/c1-14-10-23-20(26-17-11-25-28(3)12-17)27-18(14)15-4-6-16(7-5-15)19(29)24-13-21(22-2)8-9-21;1-10-7-17-16(19-13-8-18-21(2)9-13)20-14(10)11-3-5-12(6-4-11)15(22)23;6-3-5(4-7)1-2-5/h4-7,10-12H,8-9,13H2,1,3H3,(H,24,29)(H,23,26,27);3-9H,1-2H3,(H,22,23)(H,17,19,20);1-3,6H2
• InChIKey: GQKXQQOHLRUXJP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 231.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.91
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?

The IUPAC name of 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (CID 167576817) is 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

What is the SMILES notation for 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?

The canonical SMILES for 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1(CN)CC1.[C-]#[N+]C1(CNC(=O)c2ccc(-c3nc(Nc4cnn(C)c4)ncc3C)cc2)CC1.

What is the InChIKey of 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?

The InChIKey is GQKXQQOHLRUXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O.C16H15N5O2.C5H8N2/c1-14-10-23-20(26-17-11-25-28(3)12-17)27-18(14)15-4-6-16(7-5-15)19(29)24-13-21(22-2)8-9-21;1-10-7-17-16(19-13-8-18-21(2)9-13)20-14(10)11-3-5-12(6-4-11)15(22)23;6-3-5(4-7)1-2-5/h4-7,10-12H,8-9,13H2,1,3H3,(H,24,29)(H,23,26,27);3-9H,1-2H3,(H,22,23)(H,17,19,20);1-3,6H2.

What are the key properties of 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?

1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 792.91 g/mol, XLogP of 5.99, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 167576817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).