[5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol

C21H32N6O2 — CID 177370656

IUPAC[5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
SMILESOCn1cc(C2CCOC2)c2c(NC3CCC(N4CCNCC4)CC3)ncnc21
InChIInChI=1S/C21H32N6O2/c28-14-27-11-18(15-5-10-29-12-15)19-20(23-13-24-21(19)27)25-16-1-3-17(4-2-16)26-8-6-22-7-9-26/h11,13,15-17,22,28H,1-10,12,14H2,(H,23,24,25)
InChIKeyZZQPMAXECYLYAA-UHFFFAOYSA-N
MW400.53 g/mol
LogP1.51
Rot. Bonds5

About [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol

[5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol (PubChem CID 177370656) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol.

Molecular Properties

Compound Name[5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
PubChem CID177370656
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name[5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
SMILESOCn1cc(C2CCOC2)c2c(NC3CCC(N4CCNCC4)CC3)ncnc21
InChIInChI=1S/C21H32N6O2/c28-14-27-11-18(15-5-10-29-12-15)19-20(23-13-24-21(19)27)25-16-1-3-17(4-2-16)26-8-6-22-7-9-26/h11,13,15-17,22,28H,1-10,12,14H2,(H,23,24,25)
InChIKeyZZQPMAXECYLYAA-UHFFFAOYSA-N
XLogP1.51
TPSA87.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?
The IUPAC name of [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol (CID 177370656) is [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol.
What is the SMILES notation for [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?
The canonical SMILES for [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol is OCn1cc(C2CCOC2)c2c(NC3CCC(N4CCNCC4)CC3)ncnc21.
What is the InChIKey of [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?
The InChIKey is ZZQPMAXECYLYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c28-14-27-11-18(15-5-10-29-12-15)19-20(23-13-24-21(19)27)25-16-1-3-17(4-2-16)26-8-6-22-7-9-26/h11,13,15-17,22,28H,1-10,12,14H2,(H,23,24,25).
What are the key properties of [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?
[5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol has a molecular weight of 400.53 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol is sourced from PubChem (CID 177370656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).