(4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C18H22N4O2S — CID 97388710

IUPAC(4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@H]21
InChIInChI=1S/C18H22N4O2S/c23-17(21-11-13-3-1-10-25-13)14-5-9-24-16-4-8-22(12-15(14)16)18-19-6-2-7-20-18/h1-3,6-7,10,14-16H,4-5,8-9,11-12H2,(H,21,23)/t14-,15+,16-/m1/s1
InChIKeyCXDJRCKPUNAUOB-OWCLPIDISA-N
MW358.47 g/mol
LogP2.09
Rot. Bonds4

About (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 97388710) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID97388710
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@H]21
InChIInChI=1S/C18H22N4O2S/c23-17(21-11-13-3-1-10-25-13)14-5-9-24-16-4-8-22(12-15(14)16)18-19-6-2-7-20-18/h1-3,6-7,10,14-16H,4-5,8-9,11-12H2,(H,21,23)/t14-,15+,16-/m1/s1
InChIKeyCXDJRCKPUNAUOB-OWCLPIDISA-N
XLogP2.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide with MolForge

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Related Compounds

(4R,4aS,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155861806
(4R,4aR,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367013
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
(4R,4aS,8aR)-N-(thiophen-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-4-carboxamide;hydrochloride
CID 155852049
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 97487050
(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 124781282
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
CID 129005643
(4R,4aR,8aR)-6-ethyl-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 134690561
(2R)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27104700
[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155832737
(3aR,4S,7aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 124781316
(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367145

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 97388710) is (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is O=C(NCc1cccs1)[C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@H]21.
What is the InChIKey of (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is CXDJRCKPUNAUOB-OWCLPIDISA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17(21-11-13-3-1-10-25-13)14-5-9-24-16-4-8-22(12-15(14)16)18-19-6-2-7-20-18/h1-3,6-7,10,14-16H,4-5,8-9,11-12H2,(H,21,23)/t14-,15+,16-/m1/s1.
What are the key properties of (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 97388710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).