2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine

C22H31N7O — CID 176501332

IUPAC2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OCC4CC4)C[C@H]3C2)n1
InChIInChI=1S/C22H31N7O/c1-13-6-21(23)25-22(24-13)28-9-16-7-19(29-11-18(26-27-29)15-4-5-15)20(8-17(16)10-28)30-12-14-2-3-14/h6,11,14-17,19-20H,2-5,7-10,12H2,1H3,(H2,23,24,25)/t16-,17+,19-,20-/m1/s1
InChIKeyURHUVVKCHJAOJN-PIKOESSRSA-N
MW409.54 g/mol
LogP2.72
Rot. Bonds6

About 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine

2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine (PubChem CID 176501332) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine
PubChem CID176501332
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OCC4CC4)C[C@H]3C2)n1
InChIInChI=1S/C22H31N7O/c1-13-6-21(23)25-22(24-13)28-9-16-7-19(29-11-18(26-27-29)15-4-5-15)20(8-17(16)10-28)30-12-14-2-3-14/h6,11,14-17,19-20H,2-5,7-10,12H2,1H3,(H2,23,24,25)/t16-,17+,19-,20-/m1/s1
InChIKeyURHUVVKCHJAOJN-PIKOESSRSA-N
XLogP2.72
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine (CID 176501332) is 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OCC4CC4)C[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine?
The InChIKey is URHUVVKCHJAOJN-PIKOESSRSA-N. The full InChI is InChI=1S/C22H31N7O/c1-13-6-21(23)25-22(24-13)28-9-16-7-19(29-11-18(26-27-29)15-4-5-15)20(8-17(16)10-28)30-12-14-2-3-14/h6,11,14-17,19-20H,2-5,7-10,12H2,1H3,(H2,23,24,25)/t16-,17+,19-,20-/m1/s1.
What are the key properties of 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine?
2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine has a molecular weight of 409.54 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 176501332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).