N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C31H34N6O2 — CID 68565473

IUPACN-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCC(CC=Cc4ccccc4)CC3)cc12
InChIInChI=1S/C31H34N6O2/c1-22(38)32-17-18-33-29-26-21-27(34-30(26)36-28(35-29)25-13-6-3-7-14-25)31(39)37-19-15-24(16-20-37)12-8-11-23-9-4-2-5-10-23/h2-11,13-14,21,24H,12,15-20H2,1H3,(H,32,38)(H2,33,34,35,36)
InChIKeySZSOLBVSYPJBPM-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.13
Rot. Bonds9

About N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68565473) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID68565473
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC NameN-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCC(CC=Cc4ccccc4)CC3)cc12
InChIInChI=1S/C31H34N6O2/c1-22(38)32-17-18-33-29-26-21-27(34-30(26)36-28(35-29)25-13-6-3-7-14-25)31(39)37-19-15-24(16-20-37)12-8-11-23-9-4-2-5-10-23/h2-11,13-14,21,24H,12,15-20H2,1H3,(H,32,38)(H2,33,34,35,36)
InChIKeySZSOLBVSYPJBPM-UHFFFAOYSA-N
XLogP5.13
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68565473) is N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCC(CC=Cc4ccccc4)CC3)cc12.
What is the InChIKey of N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is SZSOLBVSYPJBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-22(38)32-17-18-33-29-26-21-27(34-30(26)36-28(35-29)25-13-6-3-7-14-25)31(39)37-19-15-24(16-20-37)12-8-11-23-9-4-2-5-10-23/h2-11,13-14,21,24H,12,15-20H2,1H3,(H,32,38)(H2,33,34,35,36).
What are the key properties of N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 522.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68565473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).