2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

C25H25IN8O — CID 148958279

About 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 148958279) has the molecular formula C25H25IN8O and a molecular weight of 580.43 g/mol. Its IUPAC name is 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
• PubChem CID: 148958279
• Molecular Formula: C25H25IN8O
• Molecular Weight: 580.43 g/mol
• Exact Mass: 580.12
• IUPAC Name: 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(I)CC1
• InChI: InChI=1S/C25H25IN8O/c1-35-22-17-18(7-8-21(22)33-13-15-34(26)16-14-33)30-25-29-12-9-23(32-25)31-20-6-4-11-28-24(20)19-5-2-3-10-27-19/h2-12,17H,13-16H2,1H3,(H2,29,30,31,32)
• InChIKey: PRHQQZVZDDJXGR-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 91.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.43
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (CID 148958279) is 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(I)CC1.

What is the InChIKey of 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?

The InChIKey is PRHQQZVZDDJXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN8O/c1-35-22-17-18(7-8-21(22)33-13-15-34(26)16-14-33)30-25-29-12-9-23(32-25)31-20-6-4-11-28-24(20)19-5-2-3-10-27-19/h2-12,17H,13-16H2,1H3,(H2,29,30,31,32).

What are the key properties of 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?

2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 580.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 148958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).