2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride

C26H25ClF2N6O3 — CID 175036567

IUPAC2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride
SMILESCCCNc1nc(Oc2ccc(OC)c(F)c2F)nc2c1ncn2-c1ccc2c(c1)CN(C1CC1)C2=O.Cl
InChIInChI=1S/C26H24F2N6O3.ClH/c1-3-10-29-23-22-24(32-26(31-23)37-19-9-8-18(36-2)20(27)21(19)28)34(13-30-22)16-6-7-17-14(11-16)12-33(25(17)35)15-4-5-15;/h6-9,11,13,15H,3-5,10,12H2,1-2H3,(H,29,31,32);1H
InChIKeyOLXZCOXKITZZNC-UHFFFAOYSA-N
MW542.97 g/mol
LogP5.26
Rot. Bonds8

About 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride

2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride (PubChem CID 175036567) has the molecular formula C26H25ClF2N6O3 and a molecular weight of 542.97 g/mol. Its IUPAC name is 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride
PubChem CID175036567
Molecular FormulaC26H25ClF2N6O3
Molecular Weight542.97 g/mol
Exact Mass542.16
IUPAC Name2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride
SMILESCCCNc1nc(Oc2ccc(OC)c(F)c2F)nc2c1ncn2-c1ccc2c(c1)CN(C1CC1)C2=O.Cl
InChIInChI=1S/C26H24F2N6O3.ClH/c1-3-10-29-23-22-24(32-26(31-23)37-19-9-8-18(36-2)20(27)21(19)28)34(13-30-22)16-6-7-17-14(11-16)12-33(25(17)35)15-4-5-15;/h6-9,11,13,15H,3-5,10,12H2,1-2H3,(H,29,31,32);1H
InChIKeyOLXZCOXKITZZNC-UHFFFAOYSA-N
XLogP5.26
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.97
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

{4-[2-trans-(4-Amino-cyclohexylamino)-9-(4-ethoxy-phenyl)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762171
13-(3-Imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
CID 46842282
N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 62705041
N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562070
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562595
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562790
N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 68386628
US10889571, Example 7
CID 146458647
US10889571, Example 10
CID 146458690
US10889571, Example 4
CID 146458694
US10889571, Example 24
CID 146458709
US10889571, Example 9
CID 146458713

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride (CID 175036567) is 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride is CCCNc1nc(Oc2ccc(OC)c(F)c2F)nc2c1ncn2-c1ccc2c(c1)CN(C1CC1)C2=O.Cl.
What is the InChIKey of 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is OLXZCOXKITZZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O3.ClH/c1-3-10-29-23-22-24(32-26(31-23)37-19-9-8-18(36-2)20(27)21(19)28)34(13-30-22)16-6-7-17-14(11-16)12-33(25(17)35)15-4-5-15;/h6-9,11,13,15H,3-5,10,12H2,1-2H3,(H,29,31,32);1H.
What are the key properties of 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride?
2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 542.97 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 175036567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).