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

C24H30N8O2 — CID 53379343

IUPAC2-methylpropyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H30N8O2/c1-17(2)13-34-23(33)30-9-4-19(5-10-30)31-14-24(15-31,6-7-25)32-12-18(11-29-32)21-20-3-8-26-22(20)28-16-27-21/h3,8,11-12,16-17,19H,4-6,9-10,13-15H2,1-2H3,(H,26,27,28)
InChIKeyUYKHLAQFMHOIFI-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.00
Rot. Bonds6

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

2-methylpropyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 53379343) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-methylpropyl 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 Name2-methylpropyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID53379343
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name2-methylpropyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H30N8O2/c1-17(2)13-34-23(33)30-9-4-19(5-10-30)31-14-24(15-31,6-7-25)32-12-18(11-29-32)21-20-3-8-26-22(20)28-16-27-21/h3,8,11-12,16-17,19H,4-6,9-10,13-15H2,1-2H3,(H,26,27,28)
InChIKeyUYKHLAQFMHOIFI-UHFFFAOYSA-N
XLogP3.00
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 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 2-methylpropyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 53379343) is 2-methylpropyl 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 2-methylpropyl 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 2-methylpropyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 2-methylpropyl 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 UYKHLAQFMHOIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-17(2)13-34-23(33)30-9-4-19(5-10-30)31-14-24(15-31,6-7-25)32-12-18(11-29-32)21-20-3-8-26-22(20)28-16-27-21/h3,8,11-12,16-17,19H,4-6,9-10,13-15H2,1-2H3,(H,26,27,28).
What are the key properties of 2-methylpropyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
2-methylpropyl 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 462.56 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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 53379343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).