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

C24H28N8O2 — CID 53379454

IUPACcyclopropylmethyl 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)OCC3CC3)CC2)C1
InChIInChI=1S/C24H28N8O2/c25-7-6-24(32-12-18(11-29-32)21-20-3-8-26-22(20)28-16-27-21)14-31(15-24)19-4-9-30(10-5-19)23(33)34-13-17-1-2-17/h3,8,11-12,16-17,19H,1-2,4-6,9-10,13-15H2,(H,26,27,28)
InChIKeyHWFLJCHMMMZJHB-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.76
Rot. Bonds6

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

cyclopropylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 53379454) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is cyclopropylmethyl 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 Namecyclopropylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID53379454
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Namecyclopropylmethyl 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)OCC3CC3)CC2)C1
InChIInChI=1S/C24H28N8O2/c25-7-6-24(32-12-18(11-29-32)21-20-3-8-26-22(20)28-16-27-21)14-31(15-24)19-4-9-30(10-5-19)23(33)34-13-17-1-2-17/h3,8,11-12,16-17,19H,1-2,4-6,9-10,13-15H2,(H,26,27,28)
InChIKeyHWFLJCHMMMZJHB-UHFFFAOYSA-N
XLogP2.76
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 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 cyclopropylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 53379454) is cyclopropylmethyl 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 cyclopropylmethyl 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 cyclopropylmethyl 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)OCC3CC3)CC2)C1.
What is the InChIKey of cyclopropylmethyl 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 HWFLJCHMMMZJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c25-7-6-24(32-12-18(11-29-32)21-20-3-8-26-22(20)28-16-27-21)14-31(15-24)19-4-9-30(10-5-19)23(33)34-13-17-1-2-17/h3,8,11-12,16-17,19H,1-2,4-6,9-10,13-15H2,(H,26,27,28).
What are the key properties of cyclopropylmethyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
cyclopropylmethyl 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 460.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 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 53379454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).