5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

C22H32N8O — CID 11690391

IUPAC5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCCNCC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H32N8O/c1-4-17-19-20(30(28-17)13-14-31-5-2)21(25-18-15-16(3)7-9-24-18)27-22(26-19)29-11-6-8-23-10-12-29/h7,9,15,23H,4-6,8,10-14H2,1-3H3,(H,24,25,26,27)
InChIKeyQRQOUVMRMMPLKS-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.67
Rot. Bonds8

About 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11690391) has the molecular formula C22H32N8O and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID11690391
Molecular FormulaC22H32N8O
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCCNCC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C22H32N8O/c1-4-17-19-20(30(28-17)13-14-31-5-2)21(25-18-15-16(3)7-9-24-18)27-22(26-19)29-11-6-8-23-10-12-29/h7,9,15,23H,4-6,8,10-14H2,1-3H3,(H,24,25,26,27)
InChIKeyQRQOUVMRMMPLKS-UHFFFAOYSA-N
XLogP2.67
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 24889936
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-2-(1h-Pyrazol-4-Yl)-3h-Imidazo[4,5-C]pyridin-6-Amine
CID 86278568
US9266891, III-19
CID 90161075
6-[1-[(2S)-1-methoxypropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 118067807
(R)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11225074
(R)-3-methyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11247946
3-methyl-N-(6-methylpyridin-2-yl)-5-(piperazin-1-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11270869
1-(1-(2-ethoxyethyl)-3-ethyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-3-carboxamide
CID 11496164
3-ethyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11554196
N-[1-(2-ethoxyethyl)-3-ethyl-5-(piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]pyridin-2-amine
CID 11560313

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 11690391) is 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(CC)c2nc(N3CCCNCC3)nc(Nc3cc(C)ccn3)c21.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is QRQOUVMRMMPLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O/c1-4-17-19-20(30(28-17)13-14-31-5-2)21(25-18-15-16(3)7-9-24-18)27-22(26-19)29-11-6-8-23-10-12-29/h7,9,15,23H,4-6,8,10-14H2,1-3H3,(H,24,25,26,27).
What are the key properties of 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 424.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11690391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).