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

C16H18N6O2 — CID 97387919

IUPAC(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(Nc1cnccn1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1
InChIInChI=1S/C16H18N6O2/c23-16(21-14-9-17-6-7-19-14)13-2-1-11-12(24-13)4-8-22(11)15-3-5-18-10-20-15/h3,5-7,9-13H,1-2,4,8H2,(H,19,21,23)/t11-,12-,13-/m1/s1
InChIKeyMZPRMDMIGBUIJJ-JHJVBQTASA-N
MW326.36 g/mol
LogP1.03
Rot. Bonds3

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

(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97387919) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97387919
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(Nc1cnccn1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1
InChIInChI=1S/C16H18N6O2/c23-16(21-14-9-17-6-7-19-14)13-2-1-11-12(24-13)4-8-22(11)15-3-5-18-10-20-15/h3,5-7,9-13H,1-2,4,8H2,(H,19,21,23)/t11-,12-,13-/m1/s1
InChIKeyMZPRMDMIGBUIJJ-JHJVBQTASA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,7aR)-N-pyrazin-2-yl-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,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97387919) is (3aR,5R,7aR)-N-pyrazin-2-yl-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,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(Nc1cnccn1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1.
What is the InChIKey of (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MZPRMDMIGBUIJJ-JHJVBQTASA-N. The full InChI is InChI=1S/C16H18N6O2/c23-16(21-14-9-17-6-7-19-14)13-2-1-11-12(24-13)4-8-22(11)15-3-5-18-10-20-15/h3,5-7,9-13H,1-2,4,8H2,(H,19,21,23)/t11-,12-,13-/m1/s1.
What are the key properties of (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97387919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).