6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile

C27H26BrN9O3 — CID 152610600

About 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile

6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile (PubChem CID 152610600) has the molecular formula C27H26BrN9O3 and a molecular weight of 604.47 g/mol. Its IUPAC name is 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
• PubChem CID: 152610600
• Molecular Formula: C27H26BrN9O3
• Molecular Weight: 604.47 g/mol
• Exact Mass: 603.13
• IUPAC Name: 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
• SMILES: N#Cc1cc(-n2nc(Br)c3cnc(N[C@@H]4CC[C@@H](C(=O)N5CCN(C(=O)CO)CC5)C4)nc32)cc2cccnc12
• InChI: InChI=1S/C27H26BrN9O3/c28-24-21-14-31-27(32-19-4-3-17(10-19)26(40)36-8-6-35(7-9-36)22(39)15-38)33-25(21)37(34-24)20-11-16-2-1-5-30-23(16)18(12-20)13-29/h1-2,5,11-12,14,17,19,38H,3-4,6-10,15H2,(H,31,32,33)/t17-,19-/m1/s1
• InChIKey: YZLARZYRFNPICR-IEBWSBKVSA-N
• XLogP: 2.24
• TPSA: 153.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.47
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile?

The IUPAC name of 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile (CID 152610600) is 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile?

The canonical SMILES for 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile is N#Cc1cc(-n2nc(Br)c3cnc(N[C@@H]4CC[C@@H](C(=O)N5CCN(C(=O)CO)CC5)C4)nc32)cc2cccnc12.

What is the InChIKey of 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile?

The InChIKey is YZLARZYRFNPICR-IEBWSBKVSA-N. The full InChI is InChI=1S/C27H26BrN9O3/c28-24-21-14-31-27(32-19-4-3-17(10-19)26(40)36-8-6-35(7-9-36)22(39)15-38)33-25(21)37(34-24)20-11-16-2-1-5-30-23(16)18(12-20)13-29/h1-2,5,11-12,14,17,19,38H,3-4,6-10,15H2,(H,31,32,33)/t17-,19-/m1/s1.

What are the key properties of 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile?

6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 604.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 152610600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).