(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole

C25H29N5O — CID 156831882

IUPAC(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
SMILESC=CCCCc1nc(N2CC[C@H]3OCC[C@H]32)cc(-n2ccc(-c3cccc(C)c3)n2)n1
InChIInChI=1S/C25H29N5O/c1-3-4-5-9-23-26-24(29-13-11-22-21(29)12-15-31-22)17-25(27-23)30-14-10-20(28-30)19-8-6-7-18(2)16-19/h3,6-8,10,14,16-17,21-22H,1,4-5,9,11-13,15H2,2H3/t21-,22-/m1/s1
InChIKeyTZSKSWCEDMOWAN-FGZHOGPDSA-N
MW415.54 g/mol
LogP4.51
Rot. Bonds7

About (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole

(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole (PubChem CID 156831882) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
PubChem CID156831882
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
SMILESC=CCCCc1nc(N2CC[C@H]3OCC[C@H]32)cc(-n2ccc(-c3cccc(C)c3)n2)n1
InChIInChI=1S/C25H29N5O/c1-3-4-5-9-23-26-24(29-13-11-22-21(29)12-15-31-22)17-25(27-23)30-14-10-20(28-30)19-8-6-7-18(2)16-19/h3,6-8,10,14,16-17,21-22H,1,4-5,9,11-13,15H2,2H3/t21-,22-/m1/s1
InChIKeyTZSKSWCEDMOWAN-FGZHOGPDSA-N
XLogP4.51
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?
The IUPAC name of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole (CID 156831882) is (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole is C=CCCCc1nc(N2CC[C@H]3OCC[C@H]32)cc(-n2ccc(-c3cccc(C)c3)n2)n1.
What is the InChIKey of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?
The InChIKey is TZSKSWCEDMOWAN-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H29N5O/c1-3-4-5-9-23-26-24(29-13-11-22-21(29)12-15-31-22)17-25(27-23)30-14-10-20(28-30)19-8-6-7-18(2)16-19/h3,6-8,10,14,16-17,21-22H,1,4-5,9,11-13,15H2,2H3/t21-,22-/m1/s1.
What are the key properties of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole?
(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole has a molecular weight of 415.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-pent-4-enylpyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole is sourced from PubChem (CID 156831882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).