4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile

C19H19N7S — CID 126663682

IUPAC4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile
SMILESCC1CNc2ncnc(C3=CN(C(CC#N)c4csc(C#N)c4)N(C)C3)c21
InChIInChI=1S/C19H19N7S/c1-12-7-22-19-17(12)18(23-11-24-19)14-8-25(2)26(9-14)16(3-4-20)13-5-15(6-21)27-10-13/h5,9-12,16H,3,7-8H2,1-2H3,(H,22,23,24)
InChIKeySREFLSCHXSCZDM-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.10
Rot. Bonds4

About 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile

4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile (PubChem CID 126663682) has the molecular formula C19H19N7S and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile
PubChem CID126663682
Molecular FormulaC19H19N7S
Molecular Weight377.48 g/mol
Exact Mass377.14
IUPAC Name4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile
SMILESCC1CNc2ncnc(C3=CN(C(CC#N)c4csc(C#N)c4)N(C)C3)c21
InChIInChI=1S/C19H19N7S/c1-12-7-22-19-17(12)18(23-11-24-19)14-8-25(2)26(9-14)16(3-4-20)13-5-15(6-21)27-10-13/h5,9-12,16H,3,7-8H2,1-2H3,(H,22,23,24)
InChIKeySREFLSCHXSCZDM-UHFFFAOYSA-N
XLogP3.10
TPSA91.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile?
The IUPAC name of 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile (CID 126663682) is 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile.
What is the SMILES notation for 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile?
The canonical SMILES for 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile is CC1CNc2ncnc(C3=CN(C(CC#N)c4csc(C#N)c4)N(C)C3)c21.
What is the InChIKey of 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile?
The InChIKey is SREFLSCHXSCZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7S/c1-12-7-22-19-17(12)18(23-11-24-19)14-8-25(2)26(9-14)16(3-4-20)13-5-15(6-21)27-10-13/h5,9-12,16H,3,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile?
4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile has a molecular weight of 377.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-1-[2-methyl-4-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]ethyl]thiophene-2-carbonitrile is sourced from PubChem (CID 126663682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).