5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H23N5O3 — CID 155548146

IUPAC5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1C[C@H](n2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CN1C[C@@H]1CO1
InChIInChI=1S/C21H23N5O3/c1-12-4-14(6-25(12)7-15-9-27-15)26-8-16(19-20(22)23-10-24-21(19)26)13-2-3-17-18(5-13)29-11-28-17/h2-3,5,8,10,12,14-15H,4,6-7,9,11H2,1H3,(H2,22,23,24)/t12-,14+,15-/m1/s1
InChIKeyALLGXBSMTHXWHK-VHDGCEQUSA-N
MW393.45 g/mol
LogP2.44
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155548146) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155548146
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1C[C@H](n2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CN1C[C@@H]1CO1
InChIInChI=1S/C21H23N5O3/c1-12-4-14(6-25(12)7-15-9-27-15)26-8-16(19-20(22)23-10-24-21(19)26)13-2-3-17-18(5-13)29-11-28-17/h2-3,5,8,10,12,14-15H,4,6-7,9,11H2,1H3,(H2,22,23,24)/t12-,14+,15-/m1/s1
InChIKeyALLGXBSMTHXWHK-VHDGCEQUSA-N
XLogP2.44
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155548146) is 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H]1C[C@H](n2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CN1C[C@@H]1CO1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ALLGXBSMTHXWHK-VHDGCEQUSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-12-4-14(6-25(12)7-15-9-27-15)26-8-16(19-20(22)23-10-24-21(19)26)13-2-3-17-18(5-13)29-11-28-17/h2-3,5,8,10,12,14-15H,4,6-7,9,11H2,1H3,(H2,22,23,24)/t12-,14+,15-/m1/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 393.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-7-[(3S,5R)-5-methyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155548146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).