3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide

C27H35N11O — CID 46181572

About 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide

3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide (PubChem CID 46181572) has the molecular formula C27H35N11O and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide
• PubChem CID: 46181572
• Molecular Formula: C27H35N11O
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.30
• IUPAC Name: 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1Nc1ncnc2c(N)nc(N3CCCN(C)CC3)nc12
• InChI: InChI=1S/C27H35N11O/c1-16-7-8-17(25(39)32-20-14-19(35-36-20)27(2,3)4)13-18(16)31-24-22-21(29-15-30-24)23(28)34-26(33-22)38-10-6-9-37(5)11-12-38/h7-8,13-15H,6,9-12H2,1-5H3,(H2,28,33,34)(H,29,30,31)(H2,32,35,36,39)
• InChIKey: PYPQPWBMXZNVLM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 153.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide?

The IUPAC name of 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide (CID 46181572) is 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide.

What is the SMILES notation for 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide?

The canonical SMILES for 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1Nc1ncnc2c(N)nc(N3CCCN(C)CC3)nc12.

What is the InChIKey of 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide?

The InChIKey is PYPQPWBMXZNVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N11O/c1-16-7-8-17(25(39)32-20-14-19(35-36-20)27(2,3)4)13-18(16)31-24-22-21(29-15-30-24)23(28)34-26(33-22)38-10-6-9-37(5)11-12-38/h7-8,13-15H,6,9-12H2,1-5H3,(H2,28,33,34)(H,29,30,31)(H2,32,35,36,39).

What are the key properties of 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide?

3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide has a molecular weight of 529.65 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 46181572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).