(3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid

C20H22N4O2 — CID 166249381

IUPAC(3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CCC[C@H]1N(c1nc(-c3ccncc3)nc3c1CCC3)CC2
InChIInChI=1S/C20H22N4O2/c25-19(26)20-8-2-5-16(20)24(12-9-20)18-14-3-1-4-15(14)22-17(23-18)13-6-10-21-11-7-13/h6-7,10-11,16H,1-5,8-9,12H2,(H,25,26)/t16-,20+/m1/s1
InChIKeyMFYZNEXCACCOGN-UZLBHIALSA-N
MW350.42 g/mol
LogP2.86
Rot. Bonds3

About (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid

(3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid (PubChem CID 166249381) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
PubChem CID166249381
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CCC[C@H]1N(c1nc(-c3ccncc3)nc3c1CCC3)CC2
InChIInChI=1S/C20H22N4O2/c25-19(26)20-8-2-5-16(20)24(12-9-20)18-14-3-1-4-15(14)22-17(23-18)13-6-10-21-11-7-13/h6-7,10-11,16H,1-5,8-9,12H2,(H,25,26)/t16-,20+/m1/s1
InChIKeyMFYZNEXCACCOGN-UZLBHIALSA-N
XLogP2.86
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063361
4-[4-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]benzamide
CID 133307482
5-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4,6-dihydrofuro[2,3-c]pyrrole-3-carboxylic acid
CID 167745121
4-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thiomorpholine
CID 53192919
2-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,2-oxazolidine
CID 75484714
[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-pyrimidin-4-ylmethanone
CID 56702625
4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 86966525
(9aS)-2-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 100897294
[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45229762
(4-hydroxypiperidin-1-yl)-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 24819166
N,N-diethyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42591308
(3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 95199077

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid (CID 166249381) is (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid is O=C(O)[C@]12CCC[C@H]1N(c1nc(-c3ccncc3)nc3c1CCC3)CC2.
What is the InChIKey of (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The InChIKey is MFYZNEXCACCOGN-UZLBHIALSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19(26)20-8-2-5-16(20)24(12-9-20)18-14-3-1-4-15(14)22-17(23-18)13-6-10-21-11-7-13/h6-7,10-11,16H,1-5,8-9,12H2,(H,25,26)/t16-,20+/m1/s1.
What are the key properties of (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
(3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 166249381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).