4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene

C70H105BrN12O3 — CID 157140660

About 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene

4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene (PubChem CID 157140660) has the molecular formula C70H105BrN12O3 and a molecular weight of 1242.59 g/mol. Its IUPAC name is 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene.

Molecular Properties

• Compound Name: 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene
• PubChem CID: 157140660
• Molecular Formula: C70H105BrN12O3
• Molecular Weight: 1242.59 g/mol
• Exact Mass: 1240.76
• IUPAC Name: 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene
• SMILES: CC1=CCCCC1.CCC[C@H](C)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3=CCCCC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3=CCCCC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/2C23H34N4O.C17H25BrN4O.C7H12/c2*1-3-7-16(2)25-23-24-14-20-21(17-8-5-4-6-9-17)15-27(22(20)26-23)18-10-12-19(28)13-11-18;1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23)8-6-12;1-7-5-3-2-4-6-7/h2*8,14-16,18-19,28H,3-7,9-13H2,1-2H3,(H,24,25,26);9-13,23H,3-8H2,1-2H3,(H,19,20,21);5H,2-4,6H2,1H3/t2*16-,18?,19?;11-,12?,13?;/m000./s1
• InChIKey: AKDMYUGQPYTZCD-QPTSFBGZSA-N
• XLogP: 17.71
• TPSA: 188.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1242.59
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene?

The IUPAC name of 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene (CID 157140660) is 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene.

What is the SMILES notation for 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene?

The canonical SMILES for 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene is CC1=CCCCC1.CCC[C@H](C)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3=CCCCC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3=CCCCC3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene?

The InChIKey is AKDMYUGQPYTZCD-QPTSFBGZSA-N. The full InChI is InChI=1S/2C23H34N4O.C17H25BrN4O.C7H12/c2*1-3-7-16(2)25-23-24-14-20-21(17-8-5-4-6-9-17)15-27(22(20)26-23)18-10-12-19(28)13-11-18;1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23)8-6-12;1-7-5-3-2-4-6-7/h2*8,14-16,18-19,28H,3-7,9-13H2,1-2H3,(H,24,25,26);9-13,23H,3-8H2,1-2H3,(H,19,20,21);5H,2-4,6H2,1H3/t2*16-,18?,19?;11-,12?,13?;/m000./s1.

What are the key properties of 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene?

4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene has a molecular weight of 1242.59 g/mol, XLogP of 17.71, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[5-(cyclohexen-1-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);1-methylcyclohexene is sourced from PubChem (CID 157140660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).