5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide

C26H32N10O — CID 70909636

About 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 70909636) has the molecular formula C26H32N10O and a molecular weight of 500.61 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide
• PubChem CID: 70909636
• Molecular Formula: C26H32N10O
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.28
• IUPAC Name: 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
• InChI: InChI=1S/C26H32N10O/c1-16-6-7-17(30-24(37)19-13-21(34-33-19)26(2,3)4)12-18(16)31-23-22-20(28-15-29-23)14-27-25(32-22)36-10-8-35(5)9-11-36/h6-7,12-15H,8-11H2,1-5H3,(H,30,37)(H,33,34)(H,28,29,31)
• InChIKey: CGZDWSYPIFTLCV-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 127.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide (CID 70909636) is 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12.

What is the InChIKey of 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide?

The InChIKey is CGZDWSYPIFTLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O/c1-16-6-7-17(30-24(37)19-13-21(34-33-19)26(2,3)4)12-18(16)31-23-22-20(28-15-29-23)14-27-25(32-22)36-10-8-35(5)9-11-36/h6-7,12-15H,8-11H2,1-5H3,(H,30,37)(H,33,34)(H,28,29,31).

What are the key properties of 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide?

5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 70909636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).