6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one

C19H22N6O3S — CID 143570984

IUPAC6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1[nH]c2nc(Nc3ccc(N4CCS(=O)(=O)CC4)c(C)c3)ncc2c1=O
InChIInChI=1S/C19H22N6O3S/c1-3-6-25-18(26)15-12-20-19(22-17(15)23-25)21-14-4-5-16(13(2)11-14)24-7-9-29(27,28)10-8-24/h3-5,11-12H,1,6-10H2,2H3,(H2,20,21,22,23)
InChIKeyYNFUSTZUXIKYRP-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.59
Rot. Bonds5

About 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one

6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 143570984) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID143570984
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1[nH]c2nc(Nc3ccc(N4CCS(=O)(=O)CC4)c(C)c3)ncc2c1=O
InChIInChI=1S/C19H22N6O3S/c1-3-6-25-18(26)15-12-20-19(22-17(15)23-25)21-14-4-5-16(13(2)11-14)24-7-9-29(27,28)10-8-24/h3-5,11-12H,1,6-10H2,2H3,(H2,20,21,22,23)
InChIKeyYNFUSTZUXIKYRP-UHFFFAOYSA-N
XLogP1.59
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
CID 143570978
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
N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide
CID 143571046
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
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
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
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
6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide
CID 163398978
N-[(E)-[(Z)-1-[6-(3-methyl-4-pyrrolidin-1-ylanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
CID 170252581
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
N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 71487329
6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755893

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (CID 143570984) is 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1[nH]c2nc(Nc3ccc(N4CCS(=O)(=O)CC4)c(C)c3)ncc2c1=O.
What is the InChIKey of 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is YNFUSTZUXIKYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-3-6-25-18(26)15-12-20-19(22-17(15)23-25)21-14-4-5-16(13(2)11-14)24-7-9-29(27,28)10-8-24/h3-5,11-12H,1,6-10H2,2H3,(H2,20,21,22,23).
What are the key properties of 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 414.49 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 143570984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).