4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine

C87H131Br2ClN16O4 — CID 158169487

About 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine

4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine (PubChem CID 158169487) has the molecular formula C87H131Br2ClN16O4 and a molecular weight of 1660.37 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine.

Molecular Properties

• Compound Name: 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine
• PubChem CID: 158169487
• Molecular Formula: C87H131Br2ClN16O4
• Molecular Weight: 1660.37 g/mol
• Exact Mass: 1656.86
• IUPAC Name: 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine
• SMILES: CC1=CCCCC1.CCC[C@H](C)N.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.OC1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1
• InChI: InChI=1S/2C23H34N4O.C17H25BrN4O.C12H13BrClN3O.C7H12.C5H13N/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;13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11;1-7-5-3-2-4-6-7;1-3-4-5(2)6/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);5-8,18H,1-4H2;5H,2-4,6H2,1H3;5H,3-4,6H2,1-2H3/t2*16-,18?,19?;11-,12?,13?;;;5-/m000..0/s1
• InChIKey: FXGRTWUWRMQAOI-FRMVXCFXSA-N
• XLogP: 22.16
• TPSA: 265.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1660.37
LogP ≤ 5	22.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine?

The IUPAC name of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine (CID 158169487) is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine.

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

The canonical SMILES for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine is CC1=CCCCC1.CCC[C@H](C)N.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.OC1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1.

What is the InChIKey of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine?

The InChIKey is FXGRTWUWRMQAOI-FRMVXCFXSA-N. The full InChI is InChI=1S/2C23H34N4O.C17H25BrN4O.C12H13BrClN3O.C7H12.C5H13N/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;13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11;1-7-5-3-2-4-6-7;1-3-4-5(2)6/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);5-8,18H,1-4H2;5H,2-4,6H2,1H3;5H,3-4,6H2,1-2H3/t2*16-,18?,19?;11-,12?,13?;;;5-/m000..0/s1.

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

4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine has a molecular weight of 1660.37 g/mol, XLogP of 22.16, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;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;(2S)-pentan-2-amine is sourced from PubChem (CID 158169487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).