4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide

C30H28N6O5 — CID 118537628

IUPAC4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C30H28N6O5/c31-13-21-11-20(5-6-26(21)41-23-7-9-36(10-8-23)27(38)14-37)28-24-12-25(35-29(24)33-17-32-28)18-1-3-19(4-2-18)30(39)34-22-15-40-16-22/h1-6,11-12,17,22-23,37H,7-10,14-16H2,(H,34,39)(H,32,33,35)
InChIKeyUNZLCMSGBFLOLV-UHFFFAOYSA-N
MW552.59 g/mol
LogP2.65
Rot. Bonds7

About 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide

4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide (PubChem CID 118537628) has the molecular formula C30H28N6O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide
PubChem CID118537628
Molecular FormulaC30H28N6O5
Molecular Weight552.59 g/mol
Exact Mass552.21
IUPAC Name4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C30H28N6O5/c31-13-21-11-20(5-6-26(21)41-23-7-9-36(10-8-23)27(38)14-37)28-24-12-25(35-29(24)33-17-32-28)18-1-3-19(4-2-18)30(39)34-22-15-40-16-22/h1-6,11-12,17,22-23,37H,7-10,14-16H2,(H,34,39)(H,32,33,35)
InChIKeyUNZLCMSGBFLOLV-UHFFFAOYSA-N
XLogP2.65
TPSA153.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide (CID 118537628) is 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide?
The InChIKey is UNZLCMSGBFLOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5/c31-13-21-11-20(5-6-26(21)41-23-7-9-36(10-8-23)27(38)14-37)28-24-12-25(35-29(24)33-17-32-28)18-1-3-19(4-2-18)30(39)34-22-15-40-16-22/h1-6,11-12,17,22-23,37H,7-10,14-16H2,(H,34,39)(H,32,33,35).
What are the key properties of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide?
4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide has a molecular weight of 552.59 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 118537628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).