5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride

C32H35ClN8S2 — CID 73348083

About 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride

5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride (PubChem CID 73348083) has the molecular formula C32H35ClN8S2 and a molecular weight of 631.28 g/mol. Its IUPAC name is 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride.

Molecular Properties

• Compound Name: 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
• PubChem CID: 73348083
• Molecular Formula: C32H35ClN8S2
• Molecular Weight: 631.28 g/mol
• Exact Mass: 630.21
• IUPAC Name: 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
• SMILES: CN1CCN(CCC/N=c2\nc3c(c(N)n2-c2ccccc2)c(=S)n(-c2ccccc2)c(=S)n3-c2ccccc2)CC1.Cl
• InChI: InChI=1S/C32H34N8S2.ClH/c1-36-20-22-37(23-21-36)19-11-18-34-31-35-29-27(28(33)38(31)24-12-5-2-6-13-24)30(41)40(26-16-9-4-10-17-26)32(42)39(29)25-14-7-3-8-15-25;/h2-10,12-17H,11,18-23,33H2,1H3;1H/b34-31+
• InChIKey: PHQAYSKOYSBALX-AJUJGTJDSA-N
• XLogP: 5.61
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.28
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?

The IUPAC name of 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride (CID 73348083) is 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride.

What is the SMILES notation for 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?

The canonical SMILES for 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride is CN1CCN(CCC/N=c2\nc3c(c(N)n2-c2ccccc2)c(=S)n(-c2ccccc2)c(=S)n3-c2ccccc2)CC1.Cl.

What is the InChIKey of 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?

The InChIKey is PHQAYSKOYSBALX-AJUJGTJDSA-N. The full InChI is InChI=1S/C32H34N8S2.ClH/c1-36-20-22-37(23-21-36)19-11-18-34-31-35-29-27(28(33)38(31)24-12-5-2-6-13-24)30(41)40(26-16-9-4-10-17-26)32(42)39(29)25-14-7-3-8-15-25;/h2-10,12-17H,11,18-23,33H2,1H3;1H/b34-31+;.

What are the key properties of 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?

5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride has a molecular weight of 631.28 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-(4-methylpiperazin-1-yl)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride is sourced from PubChem (CID 73348083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).