N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide

C24H32N6O — CID 42675620

IUPACN-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide
SMILESCc1ccc(-n2nc(C)c3c(NCCNC(=O)C4CCCC4)nc(C(C)C)nc32)cc1
InChIInChI=1S/C24H32N6O/c1-15(2)21-27-22(25-13-14-26-24(31)18-7-5-6-8-18)20-17(4)29-30(23(20)28-21)19-11-9-16(3)10-12-19/h9-12,15,18H,5-8,13-14H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyNVPMMXWDCMGSQT-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.27
Rot. Bonds7

About N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide

N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide (PubChem CID 42675620) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide
PubChem CID42675620
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC NameN-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide
SMILESCc1ccc(-n2nc(C)c3c(NCCNC(=O)C4CCCC4)nc(C(C)C)nc32)cc1
InChIInChI=1S/C24H32N6O/c1-15(2)21-27-22(25-13-14-26-24(31)18-7-5-6-8-18)20-17(4)29-30(23(20)28-21)19-11-9-16(3)10-12-19/h9-12,15,18H,5-8,13-14H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyNVPMMXWDCMGSQT-UHFFFAOYSA-N
XLogP4.27
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42679920
N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 93140865
1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea
CID 42677283
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide
CID 42679253
(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 134516295
N-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]cyclobutanecarboxamide
CID 110717356
N-[4-[[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
CID 42673553
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538910
N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42679153
1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53123065
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679259
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide
CID 134516412

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide?
The IUPAC name of N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide (CID 42675620) is N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide is Cc1ccc(-n2nc(C)c3c(NCCNC(=O)C4CCCC4)nc(C(C)C)nc32)cc1.
What is the InChIKey of N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide?
The InChIKey is NVPMMXWDCMGSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-15(2)21-27-22(25-13-14-26-24(31)18-7-5-6-8-18)20-17(4)29-30(23(20)28-21)19-11-9-16(3)10-12-19/h9-12,15,18H,5-8,13-14H2,1-4H3,(H,26,31)(H,25,27,28).
What are the key properties of N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide?
N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide has a molecular weight of 420.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 42675620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).