1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine

C27H29N5O — CID 45230968

About 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine

1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 45230968) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine
• PubChem CID: 45230968
• Molecular Formula: C27H29N5O
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.24
• IUPAC Name: 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine
• SMILES: COc1ccc(-c2ncc(CNC3CCCc4c3cnn4-c3ccc(C)c(C)c3)cn2)cc1
• InChI: InChI=1S/C27H29N5O/c1-18-7-10-22(13-19(18)2)32-26-6-4-5-25(24(26)17-31-32)28-14-20-15-29-27(30-16-20)21-8-11-23(33-3)12-9-21/h7-13,15-17,25,28H,4-6,14H2,1-3H3
• InChIKey: ZHOOOYBVJITEQZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine?

The IUPAC name of 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine (CID 45230968) is 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine?

The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine is COc1ccc(-c2ncc(CNC3CCCc4c3cnn4-c3ccc(C)c(C)c3)cn2)cc1.

What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine?

The InChIKey is ZHOOOYBVJITEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-18-7-10-22(13-19(18)2)32-26-6-4-5-25(24(26)17-31-32)28-14-20-15-29-27(30-16-20)21-8-11-23(33-3)12-9-21/h7-13,15-17,25,28H,4-6,14H2,1-3H3.

What are the key properties of 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine?

1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 439.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 45230968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).