3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

C16H22N6O2 — CID 91179541

IUPAC3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)CC1N(C)C1=C2C=CNC2NC(=O)N1
InChIInChI=1S/C16H22N6O2/c1-10-5-8-22(13(23)3-6-17)9-12(10)21(2)15-11-4-7-18-14(11)19-16(24)20-15/h4,7,10,12,14,18H,3,5,8-9H2,1-2H3,(H2,19,20,24)
InChIKeyYARNGOIXWGJECK-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.04
Rot. Bonds3

About 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 91179541) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID91179541
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)CC1N(C)C1=C2C=CNC2NC(=O)N1
InChIInChI=1S/C16H22N6O2/c1-10-5-8-22(13(23)3-6-17)9-12(10)21(2)15-11-4-7-18-14(11)19-16(24)20-15/h4,7,10,12,14,18H,3,5,8-9H2,1-2H3,(H2,19,20,24)
InChIKeyYARNGOIXWGJECK-UHFFFAOYSA-N
XLogP0.04
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (CID 91179541) is 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is CC1CCN(C(=O)CC#N)CC1N(C)C1=C2C=CNC2NC(=O)N1.
What is the InChIKey of 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is YARNGOIXWGJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-10-5-8-22(13(23)3-6-17)9-12(10)21(2)15-11-4-7-18-14(11)19-16(24)20-15/h4,7,10,12,14,18H,3,5,8-9H2,1-2H3,(H2,19,20,24).
What are the key properties of 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 330.39 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 91179541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).