2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile

C16H18N6O — CID 118115987

IUPAC2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC#N)c23)C1
InChIInChI=1S/C16H18N6O/c1-2-13(23)22-7-3-4-12(9-22)21-16-14-11(5-6-17)8-18-15(14)19-10-20-16/h2,8,10,12H,1,3-5,7,9H2,(H2,18,19,20,21)/t12-/m1/s1
InChIKeyWCSOZZJHSFCVFP-GFCCVEGCSA-N
MW310.36 g/mol
LogP1.61
Rot. Bonds4

About 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile

2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile (PubChem CID 118115987) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile
PubChem CID118115987
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC#N)c23)C1
InChIInChI=1S/C16H18N6O/c1-2-13(23)22-7-3-4-12(9-22)21-16-14-11(5-6-17)8-18-15(14)19-10-20-16/h2,8,10,12H,1,3-5,7,9H2,(H2,18,19,20,21)/t12-/m1/s1
InChIKeyWCSOZZJHSFCVFP-GFCCVEGCSA-N
XLogP1.61
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile?
The IUPAC name of 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile (CID 118115987) is 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile?
The canonical SMILES for 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC#N)c23)C1.
What is the InChIKey of 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile?
The InChIKey is WCSOZZJHSFCVFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N6O/c1-2-13(23)22-7-3-4-12(9-22)21-16-14-11(5-6-17)8-18-15(14)19-10-20-16/h2,8,10,12H,1,3-5,7,9H2,(H2,18,19,20,21)/t12-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile?
2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 118115987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).