3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine

C29H35N7 — CID 44528302

IUPAC3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2cccc(CNC3CCc4ccccc43)c2)c2cnc(NCCCN3CCCC3)nc21
InChIInChI=1S/C29H35N7/c1-35-28-25(20-32-29(33-28)30-14-7-17-36-15-4-5-16-36)27(34-35)23-10-6-8-21(18-23)19-31-26-13-12-22-9-2-3-11-24(22)26/h2-3,6,8-11,18,20,26,31H,4-5,7,12-17,19H2,1H3,(H,30,32,33)
InChIKeyKLJILWWWLKFGSG-UHFFFAOYSA-N
MW481.65 g/mol
LogP4.71
Rot. Bonds9

About 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine

3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 44528302) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID44528302
Molecular FormulaC29H35N7
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC Name3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2cccc(CNC3CCc4ccccc43)c2)c2cnc(NCCCN3CCCC3)nc21
InChIInChI=1S/C29H35N7/c1-35-28-25(20-32-29(33-28)30-14-7-17-36-15-4-5-16-36)27(34-35)23-10-6-8-21(18-23)19-31-26-13-12-22-9-2-3-11-24(22)26/h2-3,6,8-11,18,20,26,31H,4-5,7,12-17,19H2,1H3,(H,30,32,33)
InChIKeyKLJILWWWLKFGSG-UHFFFAOYSA-N
XLogP4.71
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 44528302) is 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2cccc(CNC3CCc4ccccc43)c2)c2cnc(NCCCN3CCCC3)nc21.
What is the InChIKey of 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is KLJILWWWLKFGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7/c1-35-28-25(20-32-29(33-28)30-14-7-17-36-15-4-5-16-36)27(34-35)23-10-6-8-21(18-23)19-31-26-13-12-22-9-2-3-11-24(22)26/h2-3,6,8-11,18,20,26,31H,4-5,7,12-17,19H2,1H3,(H,30,32,33).
What are the key properties of 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine?
3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 481.65 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 44528302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).