4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide

C28H33N11 — CID 134393411

About 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide

4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide (PubChem CID 134393411) has the molecular formula C28H33N11 and a molecular weight of 523.65 g/mol. Its IUPAC name is 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide
• PubChem CID: 134393411
• Molecular Formula: C28H33N11
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.29
• IUPAC Name: 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide
• SMILES: CCC(C)n1ncc2nc(N3CCN(/C(N)=N/C#N)CC3)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21
• InChI: InChI=1S/C28H33N11/c1-3-18(2)39-25-23(16-33-39)34-28(38-12-10-37(11-13-38)27(30)32-17-29)36-26(25)35-24(19-8-9-19)21-14-20-6-4-5-7-22(20)31-15-21/h4-7,14-16,18-19,24H,3,8-13H2,1-2H3,(H2,30,32)(H,34,35,36)/t18?,24-/m1/s1
• InChIKey: ULBAEDWOYUOPNF-VCUSLETLSA-N
• XLogP: 3.83
• TPSA: 137.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide?

The IUPAC name of 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide (CID 134393411) is 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide.

What is the SMILES notation for 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide?

The canonical SMILES for 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide is CCC(C)n1ncc2nc(N3CCN(/C(N)=N/C#N)CC3)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.

What is the InChIKey of 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide?

The InChIKey is ULBAEDWOYUOPNF-VCUSLETLSA-N. The full InChI is InChI=1S/C28H33N11/c1-3-18(2)39-25-23(16-33-39)34-28(38-12-10-37(11-13-38)27(30)32-17-29)36-26(25)35-24(19-8-9-19)21-14-20-6-4-5-7-22(20)31-15-21/h4-7,14-16,18-19,24H,3,8-13H2,1-2H3,(H2,30,32)(H,34,35,36)/t18?,24-/m1/s1.

What are the key properties of 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide?

4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide has a molecular weight of 523.65 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]-N'-cyanopiperazine-1-carboximidamide is sourced from PubChem (CID 134393411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).