6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C25H27N7O3 — CID 59555920

IUPAC6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(O)CC4)c(CO)c3)nc2n1-c1ccccn1
InChIInChI=1S/C25H27N7O3/c1-2-11-31-24(35)20-15-27-25(29-23(20)32(31)22-5-3-4-10-26-22)28-18-6-7-21(17(14-18)16-33)30-12-8-19(34)9-13-30/h2-7,10,14-15,19,33-34H,1,8-9,11-13,16H2,(H,27,28,29)
InChIKeyADNHIBZZNLXSRS-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.36
Rot. Bonds7

About 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 59555920) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID59555920
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(O)CC4)c(CO)c3)nc2n1-c1ccccn1
InChIInChI=1S/C25H27N7O3/c1-2-11-31-24(35)20-15-27-25(29-23(20)32(31)22-5-3-4-10-26-22)28-18-6-7-21(17(14-18)16-33)30-12-8-19(34)9-13-30/h2-7,10,14-15,19,33-34H,1,8-9,11-13,16H2,(H,27,28,29)
InChIKeyADNHIBZZNLXSRS-UHFFFAOYSA-N
XLogP2.36
TPSA121.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170965
6-[3-(hydroxymethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555925
6-[6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 176966930
6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170315
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
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
6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899331
6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 170282953
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
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-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 168756006
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 59555920) is 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(O)CC4)c(CO)c3)nc2n1-c1ccccn1.
What is the InChIKey of 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is ADNHIBZZNLXSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-2-11-31-24(35)20-15-27-25(29-23(20)32(31)22-5-3-4-10-26-22)28-18-6-7-21(17(14-18)16-33)30-12-8-19(34)9-13-30/h2-7,10,14-15,19,33-34H,1,8-9,11-13,16H2,(H,27,28,29).
What are the key properties of 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 473.54 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 59555920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).