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

C28H33N7 — CID 44528301

IUPAC3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(CNC3CCc4ccccc43)cc2)c2cnc(NCCN3CCCC3)nc21
InChIInChI=1S/C28H33N7/c1-34-27-24(19-31-28(32-27)29-14-17-35-15-4-5-16-35)26(33-34)22-10-8-20(9-11-22)18-30-25-13-12-21-6-2-3-7-23(21)25/h2-3,6-11,19,25,30H,4-5,12-18H2,1H3,(H,29,31,32)
InChIKeyRZKJYBRWPSTGHW-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.32
Rot. Bonds8

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

3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 44528301) has the molecular formula C28H33N7 and a molecular weight of 467.62 g/mol. Its IUPAC name is 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID44528301
Molecular FormulaC28H33N7
Molecular Weight467.62 g/mol
Exact Mass467.28
IUPAC Name3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(CNC3CCc4ccccc43)cc2)c2cnc(NCCN3CCCC3)nc21
InChIInChI=1S/C28H33N7/c1-34-27-24(19-31-28(32-27)29-14-17-35-15-4-5-16-35)26(33-34)22-10-8-20(9-11-22)18-30-25-13-12-21-6-2-3-7-23(21)25/h2-3,6-11,19,25,30H,4-5,12-18H2,1H3,(H,29,31,32)
InChIKeyRZKJYBRWPSTGHW-UHFFFAOYSA-N
XLogP4.32
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 44528301) is 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2ccc(CNC3CCc4ccccc43)cc2)c2cnc(NCCN3CCCC3)nc21.
What is the InChIKey of 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is RZKJYBRWPSTGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7/c1-34-27-24(19-31-28(32-27)29-14-17-35-15-4-5-16-35)26(33-34)22-10-8-20(9-11-22)18-30-25-13-12-21-6-2-3-7-23(21)25/h2-3,6-11,19,25,30H,4-5,12-18H2,1H3,(H,29,31,32).
What are the key properties of 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 467.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 44528301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).