benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

C27H28N8O2 — CID 53379453

IUPACbenzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C27H28N8O2/c28-10-9-27(35-15-21(14-32-35)24-23-6-11-29-25(23)31-19-30-24)17-34(18-27)22-7-12-33(13-8-22)26(36)37-16-20-4-2-1-3-5-20/h1-6,11,14-15,19,22H,7-9,12-13,16-18H2,(H,29,30,31)
InChIKeyKBHOMNFCPBQGJK-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.55
Rot. Bonds6

About benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 53379453) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID53379453
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Namebenzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C27H28N8O2/c28-10-9-27(35-15-21(14-32-35)24-23-6-11-29-25(23)31-19-30-24)17-34(18-27)22-7-12-33(13-8-22)26(36)37-16-20-4-2-1-3-5-20/h1-6,11,14-15,19,22H,7-9,12-13,16-18H2,(H,29,30,31)
InChIKeyKBHOMNFCPBQGJK-UHFFFAOYSA-N
XLogP3.55
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 53379453) is benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is KBHOMNFCPBQGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c28-10-9-27(35-15-21(14-32-35)24-23-6-11-29-25(23)31-19-30-24)17-34(18-27)22-7-12-33(13-8-22)26(36)37-16-20-4-2-1-3-5-20/h1-6,11,14-15,19,22H,7-9,12-13,16-18H2,(H,29,30,31).
What are the key properties of benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53379453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).