N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide

C30H41N11O — CID 91536756

About N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide

N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide (PubChem CID 91536756) has the molecular formula C30H41N11O and a molecular weight of 571.73 g/mol. Its IUPAC name is N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide
• PubChem CID: 91536756
• Molecular Formula: C30H41N11O
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.35
• IUPAC Name: N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide
• SMILES: [H]/N=C(/C/C(N)=N/C(=O)c1ccc(C)c(Nc2ncnc3c(N)nc(N4CCC(N5CCCC5)CC4)nc23)c1)C(C)(C)C
• InChI: InChI=1S/C30H41N11O/c1-18-7-8-19(28(42)37-23(32)16-22(31)30(2,3)4)15-21(18)36-27-25-24(34-17-35-27)26(33)39-29(38-25)41-13-9-20(10-14-41)40-11-5-6-12-40/h7-8,15,17,20,31H,5-6,9-14,16H2,1-4H3,(H2,32,37,42)(H2,33,38,39)(H,34,35,36)/b31-22-
• InChIKey: VDSKVARFIJIXAF-VAMRJTSQSA-N
• XLogP: 4.07
• TPSA: 175.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide?

The IUPAC name of N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide (CID 91536756) is N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide is [H]/N=C(/C/C(N)=N/C(=O)c1ccc(C)c(Nc2ncnc3c(N)nc(N4CCC(N5CCCC5)CC4)nc23)c1)C(C)(C)C.

What is the InChIKey of N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide?

The InChIKey is VDSKVARFIJIXAF-VAMRJTSQSA-N. The full InChI is InChI=1S/C30H41N11O/c1-18-7-8-19(28(42)37-23(32)16-22(31)30(2,3)4)15-21(18)36-27-25-24(34-17-35-27)26(33)39-29(38-25)41-13-9-20(10-14-41)40-11-5-6-12-40/h7-8,15,17,20,31H,5-6,9-14,16H2,1-4H3,(H2,32,37,42)(H2,33,38,39)(H,34,35,36)/b31-22-.

What are the key properties of N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide?

N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide has a molecular weight of 571.73 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-3-imino-4,4-dimethylpentylidene)-3-[[4-amino-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 91536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).