2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile

C16H20N6 — CID 71622028

IUPAC2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(CC#N)C[C@@H]2C1
InChIInChI=1S/C16H20N6/c1-21(16-14-2-4-18-15(14)19-10-20-16)13-6-11-8-22(5-3-17)9-12(11)7-13/h2,4,10-13H,5-9H2,1H3,(H,18,19,20)/t11-,12+,13?
InChIKeyVNVPUFSPTOLWEW-FUNVUKJBSA-N
MW296.38 g/mol
LogP1.63
Rot. Bonds3

About 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile

2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile (PubChem CID 71622028) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile
PubChem CID71622028
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(CC#N)C[C@@H]2C1
InChIInChI=1S/C16H20N6/c1-21(16-14-2-4-18-15(14)19-10-20-16)13-6-11-8-22(5-3-17)9-12(11)7-13/h2,4,10-13H,5-9H2,1H3,(H,18,19,20)/t11-,12+,13?
InChIKeyVNVPUFSPTOLWEW-FUNVUKJBSA-N
XLogP1.63
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile?
The IUPAC name of 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile (CID 71622028) is 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile.
What is the SMILES notation for 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile?
The canonical SMILES for 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile is CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(CC#N)C[C@@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile?
The InChIKey is VNVPUFSPTOLWEW-FUNVUKJBSA-N. The full InChI is InChI=1S/C16H20N6/c1-21(16-14-2-4-18-15(14)19-10-20-16)13-6-11-8-22(5-3-17)9-12(11)7-13/h2,4,10-13H,5-9H2,1H3,(H,18,19,20)/t11-,12+,13?.
What are the key properties of 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile?
2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile has a molecular weight of 296.38 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetonitrile is sourced from PubChem (CID 71622028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).