3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide

C27H33N11O — CID 77397740

About 3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide

3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide (PubChem CID 77397740) has the molecular formula C27H33N11O and a molecular weight of 527.64 g/mol. Its IUPAC name is 3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide
• PubChem CID: 77397740
• Molecular Formula: C27H33N11O
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.29
• IUPAC Name: 3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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(N3CC4CC3CN4C)nc12
• InChI: InChI=1S/C27H33N11O/c1-14-6-7-15(25(39)32-20-10-19(35-36-20)27(2,3)4)8-18(14)31-24-22-21(29-13-30-24)23(28)34-26(33-22)38-12-16-9-17(38)11-37(16)5/h6-8,10,13,16-17H,9,11-12H2,1-5H3,(H2,28,33,34)(H,29,30,31)(H2,32,35,36,39)
• InChIKey: NBALHSCWNFGAQV-UHFFFAOYSA-N
• XLogP: 3.22
• 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	527.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide (CID 77397740) is 3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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(N3CC4CC3CN4C)nc12.

What is the InChIKey of 3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide?

The InChIKey is NBALHSCWNFGAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N11O/c1-14-6-7-15(25(39)32-20-10-19(35-36-20)27(2,3)4)8-18(14)31-24-22-21(29-13-30-24)23(28)34-26(33-22)38-12-16-9-17(38)11-37(16)5/h6-8,10,13,16-17H,9,11-12H2,1-5H3,(H2,28,33,34)(H,29,30,31)(H2,32,35,36,39).

What are the key properties of 3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide?

3-[[4-amino-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide has a molecular weight of 527.64 g/mol, XLogP of 3.22, 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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 77397740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).