benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C32H29N7O2 — CID 46871486

IUPACbenzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESN#CCc1cccc(-c2nc(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc3[nH]ccc23)c1
InChIInChI=1S/C32H29N7O2/c33-15-13-23-7-4-8-25(21-23)29-28-14-16-34-30(28)37-31(36-29)35-26-9-11-27(12-10-26)38-17-19-39(20-18-38)32(40)41-22-24-5-2-1-3-6-24/h1-12,14,16,21H,13,17-20,22H2,(H2,34,35,36,37)
InChIKeySJPPAZWMRQSVBA-UHFFFAOYSA-N
MW543.63 g/mol
LogP5.89
Rot. Bonds7

About benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 46871486) has the molecular formula C32H29N7O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID46871486
Molecular FormulaC32H29N7O2
Molecular Weight543.63 g/mol
Exact Mass543.24
IUPAC Namebenzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESN#CCc1cccc(-c2nc(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc3[nH]ccc23)c1
InChIInChI=1S/C32H29N7O2/c33-15-13-23-7-4-8-25(21-23)29-28-14-16-34-30(28)37-31(36-29)35-26-9-11-27(12-10-26)38-17-19-39(20-18-38)32(40)41-22-24-5-2-1-3-6-24/h1-12,14,16,21H,13,17-20,22H2,(H2,34,35,36,37)
InChIKeySJPPAZWMRQSVBA-UHFFFAOYSA-N
XLogP5.89
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 46871486) is benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is N#CCc1cccc(-c2nc(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc3[nH]ccc23)c1.
What is the InChIKey of benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is SJPPAZWMRQSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2/c33-15-13-23-7-4-8-25(21-23)29-28-14-16-34-30(28)37-31(36-29)35-26-9-11-27(12-10-26)38-17-19-39(20-18-38)32(40)41-22-24-5-2-1-3-6-24/h1-12,14,16,21H,13,17-20,22H2,(H2,34,35,36,37).
What are the key properties of benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[4-[3-(cyanomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 46871486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).