2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C31H32N6O3 — CID 118537692

IUPAC2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H32N6O3/c32-17-23-15-22(3-6-29(23)40-26-7-13-38-14-8-26)30-27-16-28(35-31(27)34-20-33-30)21-1-4-24(5-2-21)36-9-11-37(12-10-36)25-18-39-19-25/h1-6,15-16,20,25-26H,7-14,18-19H2,(H,33,34,35)
InChIKeyVTFLJJLOSAPRCG-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.24
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537692) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118537692
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H32N6O3/c32-17-23-15-22(3-6-29(23)40-26-7-13-38-14-8-26)30-27-16-28(35-31(27)34-20-33-30)21-1-4-24(5-2-21)36-9-11-37(12-10-36)25-18-39-19-25/h1-6,15-16,20,25-26H,7-14,18-19H2,(H,33,34,35)
InChIKeyVTFLJJLOSAPRCG-UHFFFAOYSA-N
XLogP4.24
TPSA99.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537692) is 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is VTFLJJLOSAPRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c32-17-23-15-22(3-6-29(23)40-26-7-13-38-14-8-26)30-27-16-28(35-31(27)34-20-33-30)21-1-4-24(5-2-21)36-9-11-37(12-10-36)25-18-39-19-25/h1-6,15-16,20,25-26H,7-14,18-19H2,(H,33,34,35).
What are the key properties of 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 536.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).