(3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol

C29H35N7O — CID 44528303

IUPAC(3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol
SMILESCn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCCN3CCCC3)nc21
InChIInChI=1S/C29H35N7O/c1-35-28-25(19-32-29(33-28)30-12-5-15-36-13-2-3-14-36)27(34-35)22-7-4-6-20(16-22)18-31-26-11-9-21-8-10-23(37)17-24(21)26/h4,6-8,10,16-17,19,26,31,37H,2-3,5,9,11-15,18H2,1H3,(H,30,32,33)/t26-/m1/s1
InChIKeyXBPSQTPLLIVDEH-AREMUKBSSA-N
MW497.65 g/mol
LogP4.41
Rot. Bonds9

About (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol

(3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol (PubChem CID 44528303) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name(3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol
PubChem CID44528303
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name(3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol
SMILESCn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCCN3CCCC3)nc21
InChIInChI=1S/C29H35N7O/c1-35-28-25(19-32-29(33-28)30-12-5-15-36-13-2-3-14-36)27(34-35)22-7-4-6-20(16-22)18-31-26-11-9-21-8-10-23(37)17-24(21)26/h4,6-8,10,16-17,19,26,31,37H,2-3,5,9,11-15,18H2,1H3,(H,30,32,33)/t26-/m1/s1
InChIKeyXBPSQTPLLIVDEH-AREMUKBSSA-N
XLogP4.41
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol (CID 44528303) is (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol is Cn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCCN3CCCC3)nc21.
What is the InChIKey of (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol?
The InChIKey is XBPSQTPLLIVDEH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N7O/c1-35-28-25(19-32-29(33-28)30-12-5-15-36-13-2-3-14-36)27(34-35)22-7-4-6-20(16-22)18-31-26-11-9-21-8-10-23(37)17-24(21)26/h4,6-8,10,16-17,19,26,31,37H,2-3,5,9,11-15,18H2,1H3,(H,30,32,33)/t26-/m1/s1.
What are the key properties of (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol?
(3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol has a molecular weight of 497.65 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 44528303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).