[(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone

C16H22N4O2 — CID 97366675

IUPAC[(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C16H22N4O2/c21-16(19-6-1-2-7-19)13-9-12-4-8-20(10-14(12)22-13)15-3-5-17-11-18-15/h3,5,11-14H,1-2,4,6-10H2/t12-,13-,14+/m0/s1
InChIKeySBQRVKSGEJRNIP-MELADBBJSA-N
MW302.38 g/mol
LogP1.08
Rot. Bonds2

About [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone

[(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97366675) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID97366675
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C16H22N4O2/c21-16(19-6-1-2-7-19)13-9-12-4-8-20(10-14(12)22-13)15-3-5-17-11-18-15/h3,5,11-14H,1-2,4,6-10H2/t12-,13-,14+/m0/s1
InChIKeySBQRVKSGEJRNIP-MELADBBJSA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

Oxolan-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932528
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364994
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366665
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366895
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 97366925
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
CID 97386894
2-[(3aR,7S,7aS)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97387663
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388455
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388459
[(3aR,7R,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
CID 97950049
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 98810469
(9-Pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone
CID 118739174

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 97366675) is [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1)N1CCCC1.
What is the InChIKey of [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SBQRVKSGEJRNIP-MELADBBJSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-16(19-6-1-2-7-19)13-9-12-4-8-20(10-14(12)22-13)15-3-5-17-11-18-15/h3,5,11-14H,1-2,4,6-10H2/t12-,13-,14+/m0/s1.
What are the key properties of [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 302.38 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97366675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).