4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole

C64H73BN16O7 — CID 158501648

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole (PubChem CID 158501648) has the molecular formula C64H73BN16O7 and a molecular weight of 1189.20 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole.

Molecular Properties

• Compound Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole
• PubChem CID: 158501648
• Molecular Formula: C64H73BN16O7
• Molecular Weight: 1189.20 g/mol
• Exact Mass: 1188.59
• IUPAC Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole
• SMILES: CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.COc1ccc(-n2ccc(C)n2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2ccc(C)n2)c(C=O)c1.COc1ccc(B(O)O)c(C=O)c1.Cc1ccn[nH]1
• InChI: InChI=1S/C26H27N7O.C14H19N5.C12H12N2O2.C8H9BO4.C4H6N2/c1-16-10-11-32(31-16)22-9-7-19(34-5)13-20(22)24-30-21-12-17(18-14-28-25(27)29-15-18)6-8-23(21)33(24)26(2,3)4;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9-5-6-14(13-9)12-4-3-11(16-2)7-10(12)8-15;1-13-7-2-3-8(9(11)12)6(4-7)5-10;1-4-2-3-5-6-4/h6-15H,1-5H3,(H2,27,28,29);4-8,19H,15H2,1-3H3,(H2,16,17,18);3-8H,1-2H3;2-5,11-12H,1H3;2-3H,1H3,(H,5,6)
• InChIKey: HJYSCLQAAIKPSB-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 326.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1189.20
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole?

The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole (CID 158501648) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole.

What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole?

The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole is CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.COc1ccc(-n2ccc(C)n2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2ccc(C)n2)c(C=O)c1.COc1ccc(B(O)O)c(C=O)c1.Cc1ccn[nH]1.

What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole?

The InChIKey is HJYSCLQAAIKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O.C14H19N5.C12H12N2O2.C8H9BO4.C4H6N2/c1-16-10-11-32(31-16)22-9-7-19(34-5)13-20(22)24-30-21-12-17(18-14-28-25(27)29-15-18)6-8-23(21)33(24)26(2,3)4;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9-5-6-14(13-9)12-4-3-11(16-2)7-10(12)8-15;1-13-7-2-3-8(9(11)12)6(4-7)5-10;1-4-2-3-5-6-4/h6-15H,1-5H3,(H2,27,28,29);4-8,19H,15H2,1-3H3,(H2,16,17,18);3-8H,1-2H3;2-5,11-12H,1H3;2-3H,1H3,(H,5,6).

What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole?

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole has a molecular weight of 1189.20 g/mol, XLogP of 9.43, 12 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;(2-formyl-4-methoxyphenyl)boronic acid;5-methoxy-2-(3-methylpyrazol-1-yl)benzaldehyde;5-methyl-1H-pyrazole is sourced from PubChem (CID 158501648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).