6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one

C25H29N7OS — CID 59555895

IUPAC6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(NC4CCN(C)CC4)c(C)c3)nc2n1-c1ccsc1
InChIInChI=1S/C25H29N7OS/c1-4-10-31-24(33)21-15-26-25(29-23(21)32(31)20-9-13-34-16-20)28-19-5-6-22(17(2)14-19)27-18-7-11-30(3)12-8-18/h4-6,9,13-16,18,27H,1,7-8,10-12H2,2-3H3,(H,26,28,29)
InChIKeyBMGSPXITIYHCCI-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.39
Rot. Bonds7

About 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one

6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 59555895) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID59555895
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(NC4CCN(C)CC4)c(C)c3)nc2n1-c1ccsc1
InChIInChI=1S/C25H29N7OS/c1-4-10-31-24(33)21-15-26-25(29-23(21)32(31)20-9-13-34-16-20)28-19-5-6-22(17(2)14-19)27-18-7-11-30(3)12-8-18/h4-6,9,13-16,18,27H,1,7-8,10-12H2,2-3H3,(H,26,28,29)
InChIKeyBMGSPXITIYHCCI-UHFFFAOYSA-N
XLogP4.39
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555967
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
2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
CID 172628836
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
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
1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enyl-6-(4-thiomorpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one
CID 172629024
6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170315
1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 139482331
6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282667
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
6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 171348302
1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170327211

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 59555895) is 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(NC4CCN(C)CC4)c(C)c3)nc2n1-c1ccsc1.
What is the InChIKey of 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is BMGSPXITIYHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-4-10-31-24(33)21-15-26-25(29-23(21)32(31)20-9-13-34-16-20)28-19-5-6-22(17(2)14-19)27-18-7-11-30(3)12-8-18/h4-6,9,13-16,18,27H,1,7-8,10-12H2,2-3H3,(H,26,28,29).
What are the key properties of 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?
6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 475.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 59555895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).