5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile

C18H16N4S — CID 873908

IUPAC5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCCC3)c12
InChIInChI=1S/C18H16N4S/c1-12-14(11-19)23-18-15(12)17(22-9-5-6-10-22)20-16(21-18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyTUIIFOZBIUIFOA-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.14
Rot. Bonds2

About 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile

5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 873908) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile
PubChem CID873908
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCCC3)c12
InChIInChI=1S/C18H16N4S/c1-12-14(11-19)23-18-15(12)17(22-9-5-6-10-22)20-16(21-18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyTUIIFOZBIUIFOA-UHFFFAOYSA-N
XLogP4.14
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile (CID 873908) is 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile is Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCCC3)c12.
What is the InChIKey of 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is TUIIFOZBIUIFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-12-14(11-19)23-18-15(12)17(22-9-5-6-10-22)20-16(21-18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile?
5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 320.42 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 873908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).