N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C22H23N7O2 — CID 24815997

IUPACN-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(Nc4ccc5c(c4)OCO5)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C22H23N7O2/c1-28-12-15(10-24-28)17-11-25-29-21(26-16-4-5-19-20(7-16)31-13-30-19)8-18(27-22(17)29)14-3-2-6-23-9-14/h4-5,7-8,10-12,14,23,26H,2-3,6,9,13H2,1H3
InChIKeyPPMFUHXFESJWRR-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.07
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 24815997) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID24815997
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(Nc4ccc5c(c4)OCO5)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C22H23N7O2/c1-28-12-15(10-24-28)17-11-25-29-21(26-16-4-5-19-20(7-16)31-13-30-19)8-18(27-22(17)29)14-3-2-6-23-9-14/h4-5,7-8,10-12,14,23,26H,2-3,6,9,13H2,1H3
InChIKeyPPMFUHXFESJWRR-UHFFFAOYSA-N
XLogP3.07
TPSA90.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 24815997) is N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(Nc4ccc5c(c4)OCO5)cc(C4CCCNC4)nc23)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PPMFUHXFESJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-28-12-15(10-24-28)17-11-25-29-21(26-16-4-5-19-20(7-16)31-13-30-19)8-18(27-22(17)29)14-3-2-6-23-9-14/h4-5,7-8,10-12,14,23,26H,2-3,6,9,13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 417.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 24815997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).