(3R)-3-[[4-[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 44528305

About (3R)-3-[[4-[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-[[4-[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 44528305) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is (3R)-3-[[4-[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-[[4-[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: 44528305
• Molecular Formula: C29H35N7O
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.29
• IUPAC Name: (3R)-3-[[4-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol
• SMILES: Cn1nc(-c2ccc(CN[C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NCCCN3CCCC3)nc21
• InChI: InChI=1S/C29H35N7O/c1-35-28-25(19-32-29(33-28)30-13-4-16-36-14-2-3-15-36)27(34-35)22-7-5-20(6-8-22)18-31-26-12-10-21-9-11-23(37)17-24(21)26/h5-9,11,17,19,26,31,37H,2-4,10,12-16,18H2,1H3,(H,30,32,33)/t26-/m1/s1
• InChIKey: KMAAYVDTQGBSLZ-AREMUKBSSA-N
• XLogP: 4.41
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[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-[[4-[1-methyl-6-(3-pyrrolidin-1-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol (CID 44528305) is (3R)-3-[[4-[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-[[4-[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-[[4-[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(-c2ccc(CN[C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NCCCN3CCCC3)nc21.

What is the InChIKey of (3R)-3-[[4-[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 KMAAYVDTQGBSLZ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N7O/c1-35-28-25(19-32-29(33-28)30-13-4-16-36-14-2-3-15-36)27(34-35)22-7-5-20(6-8-22)18-31-26-12-10-21-9-11-23(37)17-24(21)26/h5-9,11,17,19,26,31,37H,2-4,10,12-16,18H2,1H3,(H,30,32,33)/t26-/m1/s1.

What are the key properties of (3R)-3-[[4-[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-[[4-[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-[[4-[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 44528305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).