(3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C16H18N6O2 — CID 97386909

IUPAC(3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESO=C(Nc1cnccn1)[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21
InChIInChI=1S/C16H18N6O2/c23-15(21-14-6-17-4-5-18-14)13-10-24-9-11-7-22(8-12(11)13)16-19-2-1-3-20-16/h1-6,11-13H,7-10H2,(H,18,21,23)/t11-,12-,13-/m1/s1
InChIKeyLWLKGYOBIYPKBG-JHJVBQTASA-N
MW326.36 g/mol
LogP0.60
Rot. Bonds3

About (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

(3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 97386909) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID97386909
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESO=C(Nc1cnccn1)[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21
InChIInChI=1S/C16H18N6O2/c23-15(21-14-6-17-4-5-18-14)13-10-24-9-11-7-22(8-12(11)13)16-19-2-1-3-20-16/h1-6,11-13H,7-10H2,(H,18,21,23)/t11-,12-,13-/m1/s1
InChIKeyLWLKGYOBIYPKBG-JHJVBQTASA-N
XLogP0.60
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide with MolForge

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Related Compounds

[(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
(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97949832
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 97949847
[(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
(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97950059
[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
CID 97362648
[(3aR,7R,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
CID 97364683
(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 124782722
[(3aS,7S,7aS)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
CID 125226893
2,2-difluoro-N-imidazo[1,2-a]pyrimidin-2-yl-1-(oxan-4-yl)cyclopropane-1-carboxamide
CID 166304538
ethyl 1-(1-(6-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-yl)piperidine-4-carbonyl)piperidine-3-carboxylate
CID 90519953

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 97386909) is (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is O=C(Nc1cnccn1)[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21.
What is the InChIKey of (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is LWLKGYOBIYPKBG-JHJVBQTASA-N. The full InChI is InChI=1S/C16H18N6O2/c23-15(21-14-6-17-4-5-18-14)13-10-24-9-11-7-22(8-12(11)13)16-19-2-1-3-20-16/h1-6,11-13H,7-10H2,(H,18,21,23)/t11-,12-,13-/m1/s1.
What are the key properties of (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 97386909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).