(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H23N5O2 — CID 97366339

IUPAC(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H23N5O2/c1-5-14-16(24-11-1)15(13-22(14)17-18-6-2-7-19-17)23-12-4-10-21-9-3-8-20-21/h2-3,6-9,14-16H,1,4-5,10-13H2/t14-,15-,16+/m1/s1
InChIKeyKEWNRWDVSZEVBO-OAGGEKHMSA-N
MW329.40 g/mol
LogP1.52
Rot. Bonds6

About (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366339) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366339
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H23N5O2/c1-5-14-16(24-11-1)15(13-22(14)17-18-6-2-7-19-17)23-12-4-10-21-9-3-8-20-21/h2-3,6-9,14-16H,1,4-5,10-13H2/t14-,15-,16+/m1/s1
InChIKeyKEWNRWDVSZEVBO-OAGGEKHMSA-N
XLogP1.52
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377521
(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364830
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366340
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388218
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133137124
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133142297
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831684
(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835292
(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171692697
5-([1,2,4]Triazolo[1,5-a]pyrimidin-7-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58514436
(3R,3aS,7aR)-3-prop-2-enoxy-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366145
(4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388219

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366339) is (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1.
What is the InChIKey of (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is KEWNRWDVSZEVBO-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-5-14-16(24-11-1)15(13-22(14)17-18-6-2-7-19-17)23-12-4-10-21-9-3-8-20-21/h2-3,6-9,14-16H,1,4-5,10-13H2/t14-,15-,16+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 329.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).