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

C32H44N12O — CID 46181655

About 3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-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-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide (PubChem CID 46181655) has the molecular formula C32H44N12O and a molecular weight of 612.79 g/mol. Its IUPAC name is 3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-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-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide
• PubChem CID: 46181655
• Molecular Formula: C32H44N12O
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.38
• IUPAC Name: 3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-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(N3CCN(CC4CCN(C)CC4)CC3)nc12
• InChI: InChI=1S/C32H44N12O/c1-20-6-7-22(30(45)37-25-17-24(40-41-25)32(2,3)4)16-23(20)36-29-27-26(34-19-35-29)28(33)39-31(38-27)44-14-12-43(13-15-44)18-21-8-10-42(5)11-9-21/h6-7,16-17,19,21H,8-15,18H2,1-5H3,(H2,33,38,39)(H,34,35,36)(H2,37,40,41,45)
• InChIKey: DKFOUYOFOAWWSG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 157.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-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-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzamide (CID 46181655) is 3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-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-[(1-methylpiperidin-4-yl)methyl]piperazin-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-[(1-methylpiperidin-4-yl)methyl]piperazin-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(N3CCN(CC4CCN(C)CC4)CC3)nc12.

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

The InChIKey is DKFOUYOFOAWWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N12O/c1-20-6-7-22(30(45)37-25-17-24(40-41-25)32(2,3)4)16-23(20)36-29-27-26(34-19-35-29)28(33)39-31(38-27)44-14-12-43(13-15-44)18-21-8-10-42(5)11-9-21/h6-7,16-17,19,21H,8-15,18H2,1-5H3,(H2,33,38,39)(H,34,35,36)(H2,37,40,41,45).

What are the key properties of 3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-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-[(1-methylpiperidin-4-yl)methyl]piperazin-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 612.79 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-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 46181655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).