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

C27H34N10O — CID 70909643

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

3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide (PubChem CID 70909643) has the molecular formula C27H34N10O and a molecular weight of 514.64 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide
• PubChem CID: 70909643
• Molecular Formula: C27H34N10O
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.29
• IUPAC Name: 3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
• InChI: InChI=1S/C27H34N10O/c1-17-7-8-18(31-25(38)21-14-22(27(2,3)4)34-36(21)6)13-19(17)32-24-23-20(29-16-30-24)15-28-26(33-23)37-11-9-35(5)10-12-37/h7-8,13-16H,9-12H2,1-6H3,(H,31,38)(H,29,30,32)
• InChIKey: YTPYSGUPKUWEQI-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide (CID 70909643) is 3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12.

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

The InChIKey is YTPYSGUPKUWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10O/c1-17-7-8-18(31-25(38)21-14-22(27(2,3)4)34-36(21)6)13-19(17)32-24-23-20(29-16-30-24)15-28-26(33-23)37-11-9-35(5)10-12-37/h7-8,13-16H,9-12H2,1-6H3,(H,31,38)(H,29,30,32).

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

3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide has a molecular weight of 514.64 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-methyl-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 70909643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).