(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

C18H21N5O2 — CID 97364808

IUPAC(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
SMILESO=C(NCc1ccccn1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1
InChIInChI=1S/C18H21N5O2/c24-18(21-11-13-3-1-2-8-20-13)16-5-4-14-15(25-16)7-10-23(14)17-6-9-19-12-22-17/h1-3,6,8-9,12,14-16H,4-5,7,10-11H2,(H,21,24)/t14-,15-,16+/m1/s1
InChIKeyIADUFZPXFQVRJF-OAGGEKHMSA-N
MW339.40 g/mol
LogP1.31
Rot. Bonds4

About (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

(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 (PubChem CID 97364808) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97364808
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(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
SMILESO=C(NCc1ccccn1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1
InChIInChI=1S/C18H21N5O2/c24-18(21-11-13-3-1-2-8-20-13)16-5-4-14-15(25-16)7-10-23(14)17-6-9-19-12-22-17/h1-3,6,8-9,12,14-16H,4-5,7,10-11H2,(H,21,24)/t14-,15-,16+/m1/s1
InChIKeyIADUFZPXFQVRJF-OAGGEKHMSA-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 (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 with MolForge

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Related Compounds

(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
(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
(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,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,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
(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
(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
(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97408270
(3aS,5S,7aS)-N-(furan-2-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124781458
(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,5S,7aR)-1-prop-2-enyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97415392

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccccn1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1.
What is the InChIKey of (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?
The InChIKey is IADUFZPXFQVRJF-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-18(21-11-13-3-1-2-8-20-13)16-5-4-14-15(25-16)7-10-23(14)17-6-9-19-12-22-17/h1-3,6,8-9,12,14-16H,4-5,7,10-11H2,(H,21,24)/t14-,15-,16+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 97364808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).