5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H23N5O3 — CID 155569461

IUPAC5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2C1CCN(C2COC2)CC1
InChIInChI=1S/C21H23N5O3/c22-20-19-16(13-1-2-17-18(7-13)29-12-28-17)8-26(21(19)24-11-23-20)14-3-5-25(6-4-14)15-9-27-10-15/h1-2,7-8,11,14-15H,3-6,9-10,12H2,(H2,22,23,24)
InChIKeyQKAJXYNDSYTMGR-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.44
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155569461) 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-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155569461
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2C1CCN(C2COC2)CC1
InChIInChI=1S/C21H23N5O3/c22-20-19-16(13-1-2-17-18(7-13)29-12-28-17)8-26(21(19)24-11-23-20)14-3-5-25(6-4-14)15-9-27-10-15/h1-2,7-8,11,14-15H,3-6,9-10,12H2,(H2,22,23,24)
InChIKeyQKAJXYNDSYTMGR-UHFFFAOYSA-N
XLogP2.44
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155569461) is 5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2C1CCN(C2COC2)CC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QKAJXYNDSYTMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c22-20-19-16(13-1-2-17-18(7-13)29-12-28-17)8-26(21(19)24-11-23-20)14-3-5-25(6-4-14)15-9-27-10-15/h1-2,7-8,11,14-15H,3-6,9-10,12H2,(H2,22,23,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-7-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 393.45 g/mol, XLogP of 2.44, 3 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-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155569461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).