(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

C17H19N5O2 — CID 97387174

IUPAC(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H]2[C@H](CCN2c2ncccn2)O1
InChIInChI=1S/C17H19N5O2/c23-16(21-11-12-3-1-5-18-10-12)15-9-13-14(24-15)4-8-22(13)17-19-6-2-7-20-17/h1-3,5-7,10,13-15H,4,8-9,11H2,(H,21,23)/t13-,14-,15-/m0/s1
InChIKeyIKVMMAGFTDUZGA-KKUMJFAQSA-N
MW325.37 g/mol
LogP0.92
Rot. Bonds4

About (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (PubChem CID 97387174) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
PubChem CID97387174
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H]2[C@H](CCN2c2ncccn2)O1
InChIInChI=1S/C17H19N5O2/c23-16(21-11-12-3-1-5-18-10-12)15-9-13-14(24-15)4-8-22(13)17-19-6-2-7-20-17/h1-3,5-7,10,13-15H,4,8-9,11H2,(H,21,23)/t13-,14-,15-/m0/s1
InChIKeyIKVMMAGFTDUZGA-KKUMJFAQSA-N
XLogP0.92
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (CID 97387174) is (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@H]2[C@H](CCN2c2ncccn2)O1.
What is the InChIKey of (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The InChIKey is IKVMMAGFTDUZGA-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H19N5O2/c23-16(21-11-12-3-1-5-18-10-12)15-9-13-14(24-15)4-8-22(13)17-19-6-2-7-20-17/h1-3,5-7,10,13-15H,4,8-9,11H2,(H,21,23)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 97387174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).