1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile

C16H18N6O — CID 149307694

IUPAC1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C(=O)C2CCN(c3ncnc4[nH]ccc34)C2)C1
InChIInChI=1S/C16H18N6O/c17-7-11-2-5-22(8-11)16(23)12-3-6-21(9-12)15-13-1-4-18-14(13)19-10-20-15/h1,4,10-12H,2-3,5-6,8-9H2,(H,18,19,20)
InChIKeyXXZPCMRDDWKSJU-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.16
Rot. Bonds2

About 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile

1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile (PubChem CID 149307694) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile
PubChem CID149307694
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C(=O)C2CCN(c3ncnc4[nH]ccc34)C2)C1
InChIInChI=1S/C16H18N6O/c17-7-11-2-5-22(8-11)16(23)12-3-6-21(9-12)15-13-1-4-18-14(13)19-10-20-15/h1,4,10-12H,2-3,5-6,8-9H2,(H,18,19,20)
InChIKeyXXZPCMRDDWKSJU-UHFFFAOYSA-N
XLogP1.16
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95556169
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
CID 166509639
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile
CID 66888346
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322
N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568
5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 135251014
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile (CID 149307694) is 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile is N#CC1CCN(C(=O)C2CCN(c3ncnc4[nH]ccc34)C2)C1.
What is the InChIKey of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile?
The InChIKey is XXZPCMRDDWKSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c17-7-11-2-5-22(8-11)16(23)12-3-6-21(9-12)15-13-1-4-18-14(13)19-10-20-15/h1,4,10-12H,2-3,5-6,8-9H2,(H,18,19,20).
What are the key properties of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile?
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 149307694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).