2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

C26H31N7O2 — CID 59555941

IUPAC2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1cccc(OC)c1
InChIInChI=1S/C26H31N7O2/c1-5-32-25(34)22-17-27-26(29-24(22)33(32)20-7-6-8-21(16-20)35-4)28-19-9-10-23(18(2)15-19)31-13-11-30(3)12-14-31/h6-10,15-17H,5,11-14H2,1-4H3,(H,27,28,29)
InChIKeyPWGXRJBUNUJNJQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.41
Rot. Bonds6

About 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 59555941) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID59555941
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1cccc(OC)c1
InChIInChI=1S/C26H31N7O2/c1-5-32-25(34)22-17-27-26(29-24(22)33(32)20-7-6-8-21(16-20)35-4)28-19-9-10-23(18(2)15-19)31-13-11-30(3)12-14-31/h6-10,15-17H,5,11-14H2,1-4H3,(H,27,28,29)
InChIKeyPWGXRJBUNUJNJQ-UHFFFAOYSA-N
XLogP3.41
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-(4-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555932
1-[4-(hydroxymethyl)phenyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67171411
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58458132
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899241
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755809
1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 156524017
3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide
CID 67172116
N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide
CID 90688051
1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555978
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 59555941) is 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1cccc(OC)c1.
What is the InChIKey of 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is PWGXRJBUNUJNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-5-32-25(34)22-17-27-26(29-24(22)33(32)20-7-6-8-21(16-20)35-4)28-19-9-10-23(18(2)15-19)31-13-11-30(3)12-14-31/h6-10,15-17H,5,11-14H2,1-4H3,(H,27,28,29).
What are the key properties of 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 473.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 59555941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).