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

C25H30N8O2 — CID 53379570

IUPAC(1-methylcyclopropyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC1(COC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)CC1
InChIInChI=1S/C25H30N8O2/c1-24(5-6-24)16-35-23(34)31-10-3-19(4-11-31)32-14-25(15-32,7-8-26)33-13-18(12-30-33)21-20-2-9-27-22(20)29-17-28-21/h2,9,12-13,17,19H,3-7,10-11,14-16H2,1H3,(H,27,28,29)
InChIKeySXYZYVHCKFJFGK-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.15
Rot. Bonds6

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

(1-methylcyclopropyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 53379570) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 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 Name(1-methylcyclopropyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID53379570
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name(1-methylcyclopropyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC1(COC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)CC1
InChIInChI=1S/C25H30N8O2/c1-24(5-6-24)16-35-23(34)31-10-3-19(4-11-31)32-14-25(15-32,7-8-26)33-13-18(12-30-33)21-20-2-9-27-22(20)29-17-28-21/h2,9,12-13,17,19H,3-7,10-11,14-16H2,1H3,(H,27,28,29)
InChIKeySXYZYVHCKFJFGK-UHFFFAOYSA-N
XLogP3.15
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 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 (1-methylcyclopropyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 53379570) is (1-methylcyclopropyl)methyl 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 (1-methylcyclopropyl)methyl 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 (1-methylcyclopropyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is CC1(COC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl)methyl 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 SXYZYVHCKFJFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-24(5-6-24)16-35-23(34)31-10-3-19(4-11-31)32-14-25(15-32,7-8-26)33-13-18(12-30-33)21-20-2-9-27-22(20)29-17-28-21/h2,9,12-13,17,19H,3-7,10-11,14-16H2,1H3,(H,27,28,29).
What are the key properties of (1-methylcyclopropyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl)methyl 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 474.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 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 53379570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).