3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile

C25H21ClN8O — CID 87332376

IUPAC3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1nc(NCc3ccc(Cl)nc3)nc3nn(C4CCCC4)cc13)C(=O)N2
InChIInChI=1S/C25H21ClN8O/c26-20-8-6-15(11-28-20)12-29-25-31-22(18-13-34(33-23(18)32-25)16-3-1-2-4-16)21-17-9-14(10-27)5-7-19(17)30-24(21)35/h5-9,11,13,16,21H,1-4,12H2,(H,30,35)(H,29,32,33)
InChIKeyUTRVIZIAECLZMS-UHFFFAOYSA-N
MW484.95 g/mol
LogP4.56
Rot. Bonds5

About 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile

3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile (PubChem CID 87332376) has the molecular formula C25H21ClN8O and a molecular weight of 484.95 g/mol. Its IUPAC name is 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile
PubChem CID87332376
Molecular FormulaC25H21ClN8O
Molecular Weight484.95 g/mol
Exact Mass484.15
IUPAC Name3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1nc(NCc3ccc(Cl)nc3)nc3nn(C4CCCC4)cc13)C(=O)N2
InChIInChI=1S/C25H21ClN8O/c26-20-8-6-15(11-28-20)12-29-25-31-22(18-13-34(33-23(18)32-25)16-3-1-2-4-16)21-17-9-14(10-27)5-7-19(17)30-24(21)35/h5-9,11,13,16,21H,1-4,12H2,(H,30,35)(H,29,32,33)
InChIKeyUTRVIZIAECLZMS-UHFFFAOYSA-N
XLogP4.56
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile?
The IUPAC name of 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile (CID 87332376) is 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile is N#Cc1ccc2c(c1)C(c1nc(NCc3ccc(Cl)nc3)nc3nn(C4CCCC4)cc13)C(=O)N2.
What is the InChIKey of 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile?
The InChIKey is UTRVIZIAECLZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN8O/c26-20-8-6-15(11-28-20)12-29-25-31-22(18-13-34(33-23(18)32-25)16-3-1-2-4-16)21-17-9-14(10-27)5-7-19(17)30-24(21)35/h5-9,11,13,16,21H,1-4,12H2,(H,30,35)(H,29,32,33).
What are the key properties of 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile?
3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile has a molecular weight of 484.95 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6-chloro-3-pyridinyl)methylamino]-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl]-2-oxo-1,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 87332376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).