ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine

C22H35N9O — CID 143455026

IUPACethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC.CCOCCn1nc(CC)c2nc(N3CCNC(C)C3)nc(Nc3ccncn3)c21
InChIInChI=1S/C20H29N9O.C2H6/c1-4-15-17-18(29(27-15)10-11-30-5-2)19(24-16-6-7-21-13-23-16)26-20(25-17)28-9-8-22-14(3)12-28;1-2/h6-7,13-14,22H,4-5,8-12H2,1-3H3,(H,21,23,24,25,26);1-2H3
InChIKeyVQVVCOFUASYRNK-UHFFFAOYSA-N
MW441.58 g/mol
LogP2.78
Rot. Bonds8

About ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine

ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 143455026) has the molecular formula C22H35N9O and a molecular weight of 441.58 g/mol. Its IUPAC name is ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Nameethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID143455026
Molecular FormulaC22H35N9O
Molecular Weight441.58 g/mol
Exact Mass441.30
IUPAC Nameethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC.CCOCCn1nc(CC)c2nc(N3CCNC(C)C3)nc(Nc3ccncn3)c21
InChIInChI=1S/C20H29N9O.C2H6/c1-4-15-17-18(29(27-15)10-11-30-5-2)19(24-16-6-7-21-13-23-16)26-20(25-17)28-9-8-22-14(3)12-28;1-2/h6-7,13-14,22H,4-5,8-12H2,1-3H3,(H,21,23,24,25,26);1-2H3
InChIKeyVQVVCOFUASYRNK-UHFFFAOYSA-N
XLogP2.78
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethoxyethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69371350
1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369705
1-(2-ethoxyethyl)-3-(2-methoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 70323708
1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 58935609
3-methyl-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 11247946
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369594
1-(2-ethoxyethyl)-3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 11385153
3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 70323709
1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride
CID 68889438
N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 69369747
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
CID 87674494
4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one
CID 46887034

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 143455026) is ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is CC.CCOCCn1nc(CC)c2nc(N3CCNC(C)C3)nc(Nc3ccncn3)c21.
What is the InChIKey of ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is VQVVCOFUASYRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9O.C2H6/c1-4-15-17-18(29(27-15)10-11-30-5-2)19(24-16-6-7-21-13-23-16)26-20(25-17)28-9-8-22-14(3)12-28;1-2/h6-7,13-14,22H,4-5,8-12H2,1-3H3,(H,21,23,24,25,26);1-2H3.
What are the key properties of ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 441.58 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethoxyethyl)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 143455026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).