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

C27H30N6 — CID 44528298

IUPACN-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2cccc(CNC3CCc4ccccc43)c2)c2cnc(NC3CCCC3)nc21
InChIInChI=1S/C27H30N6/c1-33-26-23(17-29-27(31-26)30-21-10-3-4-11-21)25(32-33)20-9-6-7-18(15-20)16-28-24-14-13-19-8-2-5-12-22(19)24/h2,5-9,12,15,17,21,24,28H,3-4,10-11,13-14,16H2,1H3,(H,29,30,31)
InChIKeyZXJAWQRMIYVOKP-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.16
Rot. Bonds6

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

N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 44528298) has the molecular formula C27H30N6 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID44528298
Molecular FormulaC27H30N6
Molecular Weight438.58 g/mol
Exact Mass438.25
IUPAC NameN-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2cccc(CNC3CCc4ccccc43)c2)c2cnc(NC3CCCC3)nc21
InChIInChI=1S/C27H30N6/c1-33-26-23(17-29-27(31-26)30-21-10-3-4-11-21)25(32-33)20-9-6-7-18(15-20)16-28-24-14-13-19-8-2-5-12-22(19)24/h2,5-9,12,15,17,21,24,28H,3-4,10-11,13-14,16H2,1H3,(H,29,30,31)
InChIKeyZXJAWQRMIYVOKP-UHFFFAOYSA-N
XLogP5.16
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 44528298) is N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2cccc(CNC3CCc4ccccc43)c2)c2cnc(NC3CCCC3)nc21.
What is the InChIKey of N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ZXJAWQRMIYVOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6/c1-33-26-23(17-29-27(31-26)30-21-10-3-4-11-21)25(32-33)20-9-6-7-18(15-20)16-28-24-14-13-19-8-2-5-12-22(19)24/h2,5-9,12,15,17,21,24,28H,3-4,10-11,13-14,16H2,1H3,(H,29,30,31).
What are the key properties of N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 438.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 44528298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).