6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C24H25N7O2 — CID 137472008

IUPAC6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNC4)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C24H25N7O2/c1-4-10-30-22(32)18-14-26-23(27-17-9-8-15-12-25-13-16(15)11-17)29-21(18)31(30)20-7-5-6-19(28-20)24(2,3)33/h4-9,11,14,25,33H,1,10,12-13H2,2-3H3,(H,26,27,29)
InChIKeyBXZRDQJRDNRSEY-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.74
Rot. Bonds6

About 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 137472008) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID137472008
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNC4)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C24H25N7O2/c1-4-10-30-22(32)18-14-26-23(27-17-9-8-15-12-25-13-16(15)11-17)29-21(18)31(30)20-7-5-6-19(28-20)24(2,3)33/h4-9,11,14,25,33H,1,10,12-13H2,2-3H3,(H,26,27,29)
InChIKeyBXZRDQJRDNRSEY-UHFFFAOYSA-N
XLogP2.74
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 137472008) is 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNC4)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is BXZRDQJRDNRSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-4-10-30-22(32)18-14-26-23(27-17-9-8-15-12-25-13-16(15)11-17)29-21(18)31(30)20-7-5-6-19(28-20)24(2,3)33/h4-9,11,14,25,33H,1,10,12-13H2,2-3H3,(H,26,27,29).
What are the key properties of 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 443.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 137472008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).