2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile

C15H18N6 — CID 56849376

IUPAC2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile
SMILESN#CCN(C1CC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H18N6/c16-5-8-21(11-1-2-11)12-4-7-20(9-12)15-13-3-6-17-14(13)18-10-19-15/h3,6,10-12H,1-2,4,7-9H2,(H,17,18,19)/t12-/m1/s1
InChIKeyZJEOKEJVLKUTIQ-GFCCVEGCSA-N
MW282.35 g/mol
LogP1.52
Rot. Bonds4

About 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile

2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile (PubChem CID 56849376) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile
PubChem CID56849376
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile
SMILESN#CCN(C1CC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H18N6/c16-5-8-21(11-1-2-11)12-4-7-20(9-12)15-13-3-6-17-14(13)18-10-19-15/h3,6,10-12H,1-2,4,7-9H2,(H,17,18,19)/t12-/m1/s1
InChIKeyZJEOKEJVLKUTIQ-GFCCVEGCSA-N
XLogP1.52
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.52
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-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile (CID 56849376) is 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile is N#CCN(C1CC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is ZJEOKEJVLKUTIQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N6/c16-5-8-21(11-1-2-11)12-4-7-20(9-12)15-13-3-6-17-14(13)18-10-19-15/h3,6,10-12H,1-2,4,7-9H2,(H,17,18,19)/t12-/m1/s1.
What are the key properties of 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile?
2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 282.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 56849376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).