4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide

C29H37N9O — CID 75182990

About 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide

4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide (PubChem CID 75182990) has the molecular formula C29H37N9O and a molecular weight of 527.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide
• PubChem CID: 75182990
• Molecular Formula: C29H37N9O
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.31
• IUPAC Name: 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide
• SMILES: CN1CCn2nc(Nc3cc(N4CCCC(NC(=O)c5ccc(C(C)(C)C)cc5)C4)nc4ccnn34)cc2C1
• InChI: InChI=1S/C29H37N9O/c1-29(2,3)21-9-7-20(8-10-21)28(39)31-22-6-5-13-36(18-22)26-17-27(38-25(33-26)11-12-30-38)32-24-16-23-19-35(4)14-15-37(23)34-24/h7-12,16-17,22H,5-6,13-15,18-19H2,1-4H3,(H,31,39)(H,32,34)
• InChIKey: SNDPXQOOYYIKHG-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 95.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide (CID 75182990) is 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide is CN1CCn2nc(Nc3cc(N4CCCC(NC(=O)c5ccc(C(C)(C)C)cc5)C4)nc4ccnn34)cc2C1.

What is the InChIKey of 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide?

The InChIKey is SNDPXQOOYYIKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O/c1-29(2,3)21-9-7-20(8-10-21)28(39)31-22-6-5-13-36(18-22)26-17-27(38-25(33-26)11-12-30-38)32-24-16-23-19-35(4)14-15-37(23)34-24/h7-12,16-17,22H,5-6,13-15,18-19H2,1-4H3,(H,31,39)(H,32,34).

What are the key properties of 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide?

4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide has a molecular weight of 527.68 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[7-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 75182990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).