(3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C18H21N5O2 — CID 124781907

IUPAC(3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1
InChIInChI=1S/C18H21N5O2/c24-17(22-12-13-4-1-2-8-19-13)16-6-5-14-15(25-16)7-11-23(14)18-20-9-3-10-21-18/h1-4,8-10,14-16H,5-7,11-12H2,(H,22,24)/t14-,15-,16-/m0/s1
InChIKeyNGCNKAQTRNMVOK-JYJNAYRXSA-N
MW339.40 g/mol
LogP1.31
Rot. Bonds4

About (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 124781907) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID124781907
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1
InChIInChI=1S/C18H21N5O2/c24-17(22-12-13-4-1-2-8-19-13)16-6-5-14-15(25-16)7-11-23(14)18-20-9-3-10-21-18/h1-4,8-10,14-16H,5-7,11-12H2,(H,22,24)/t14-,15-,16-/m0/s1
InChIKeyNGCNKAQTRNMVOK-JYJNAYRXSA-N
XLogP1.31
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97364808
(3aS,5S,7aS)-N-(furan-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124781233
(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461465
(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155839108
(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023374
(2R,3aR,7aR)-6-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124813109
(2S,3aR,7aS)-N-(pyridin-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124781350
[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 124787082
(3aR,5R,7aR)-N-methyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171693351
(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461075
(2S,3aR,7aR)-6-(oxan-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124783187
(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380177

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 124781907) is (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCc1ccccn1)[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1.
What is the InChIKey of (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NGCNKAQTRNMVOK-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-17(22-12-13-4-1-2-8-19-13)16-6-5-14-15(25-16)7-11-23(14)18-20-9-3-10-21-18/h1-4,8-10,14-16H,5-7,11-12H2,(H,22,24)/t14-,15-,16-/m0/s1.
What are the key properties of (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 124781907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).