4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C13H15N5 — CID 177211787

IUPAC4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC1(C)CCN(c2ncnc3[nH]cc(C#N)c23)C1
InChIInChI=1S/C13H15N5/c1-13(2)3-4-18(7-13)12-10-9(5-14)6-15-11(10)16-8-17-12/h6,8H,3-4,7H2,1-2H3,(H,15,16,17)
InChIKeyZYVIGNGPVQZOMO-UHFFFAOYSA-N
MW241.30 g/mol
LogP2.07
Rot. Bonds1

About 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 177211787) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID177211787
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC1(C)CCN(c2ncnc3[nH]cc(C#N)c23)C1
InChIInChI=1S/C13H15N5/c1-13(2)3-4-18(7-13)12-10-9(5-14)6-15-11(10)16-8-17-12/h6,8H,3-4,7H2,1-2H3,(H,15,16,17)
InChIKeyZYVIGNGPVQZOMO-UHFFFAOYSA-N
XLogP2.07
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 177211836
4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 22484488
4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 59671685
4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 177211750
N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide
CID 69237595
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 167845501
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 167751259
4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 141207495
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
CID 46837905
2-amino-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118708945
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056
N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzamide
CID 69237839

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 177211787) is 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC1(C)CCN(c2ncnc3[nH]cc(C#N)c23)C1.
What is the InChIKey of 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ZYVIGNGPVQZOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-13(2)3-4-18(7-13)12-10-9(5-14)6-15-11(10)16-8-17-12/h6,8H,3-4,7H2,1-2H3,(H,15,16,17).
What are the key properties of 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 241.30 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 177211787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).