5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid

C19H20N4O2 — CID 46257814

IUPAC5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid
SMILESCc1c(C)n(-c2ccccc2)c2nc(C(=O)O)nc(N3CCCC3)c12
InChIInChI=1S/C19H20N4O2/c1-12-13(2)23(14-8-4-3-5-9-14)18-15(12)17(22-10-6-7-11-22)20-16(21-18)19(24)25/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,24,25)
InChIKeyCYASLSRZUPACQN-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.34
Rot. Bonds3

About 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid

5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 46257814) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID46257814
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid
SMILESCc1c(C)n(-c2ccccc2)c2nc(C(=O)O)nc(N3CCCC3)c12
InChIInChI=1S/C19H20N4O2/c1-12-13(2)23(14-8-4-3-5-9-14)18-15(12)17(22-10-6-7-11-22)20-16(21-18)19(24)25/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,24,25)
InChIKeyCYASLSRZUPACQN-UHFFFAOYSA-N
XLogP3.34
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid (CID 46257814) is 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid is Cc1c(C)n(-c2ccccc2)c2nc(C(=O)O)nc(N3CCCC3)c12.
What is the InChIKey of 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is CYASLSRZUPACQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12-13(2)23(14-8-4-3-5-9-14)18-15(12)17(22-10-6-7-11-22)20-16(21-18)19(24)25/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,24,25).
What are the key properties of 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 336.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 46257814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).