(3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C18H22N6O2 — CID 97387744

IUPAC(3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCc1cnc(CNC(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3c3ccncn3)O2)cn1
InChIInChI=1S/C18H22N6O2/c1-12-8-21-13(9-20-12)10-22-18(25)16-3-2-14-15(26-16)5-7-24(14)17-4-6-19-11-23-17/h4,6,8-9,11,14-16H,2-3,5,7,10H2,1H3,(H,22,25)/t14-,15-,16+/m1/s1
InChIKeyKZRNYJJFKOTWTL-OAGGEKHMSA-N
MW354.41 g/mol
LogP1.02
Rot. Bonds4

About (3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97387744) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97387744
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCc1cnc(CNC(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3c3ccncn3)O2)cn1
InChIInChI=1S/C18H22N6O2/c1-12-8-21-13(9-20-12)10-22-18(25)16-3-2-14-15(26-16)5-7-24(14)17-4-6-19-11-23-17/h4,6,8-9,11,14-16H,2-3,5,7,10H2,1H3,(H,22,25)/t14-,15-,16+/m1/s1
InChIKeyKZRNYJJFKOTWTL-OAGGEKHMSA-N
XLogP1.02
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97387744) is (3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is Cc1cnc(CNC(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3c3ccncn3)O2)cn1.
What is the InChIKey of (3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is KZRNYJJFKOTWTL-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12-8-21-13(9-20-12)10-22-18(25)16-3-2-14-15(26-16)5-7-24(14)17-4-6-19-11-23-17/h4,6,8-9,11,14-16H,2-3,5,7,10H2,1H3,(H,22,25)/t14-,15-,16+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-[(5-methylpyrazin-2-yl)methyl]-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97387744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).