6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C26H30N8O2 — CID 67170965

IUPAC6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(CO)c3)nc2n1-c1cccc(C)n1
InChIInChI=1S/C26H30N8O2/c1-4-10-33-25(36)21-16-27-26(30-24(21)34(33)23-7-5-6-18(2)28-23)29-20-8-9-22(19(15-20)17-35)32-13-11-31(3)12-14-32/h4-9,15-16,35H,1,10-14,17H2,2-3H3,(H,27,29,30)
InChIKeySZQUGRFATRGCPA-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.46
Rot. Bonds7

About 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 67170965) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID67170965
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(CO)c3)nc2n1-c1cccc(C)n1
InChIInChI=1S/C26H30N8O2/c1-4-10-33-25(36)21-16-27-26(30-24(21)34(33)23-7-5-6-18(2)28-23)29-20-8-9-22(19(15-20)17-35)32-13-11-31(3)12-14-32/h4-9,15-16,35H,1,10-14,17H2,2-3H3,(H,27,29,30)
InChIKeySZQUGRFATRGCPA-UHFFFAOYSA-N
XLogP2.46
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-[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-[(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-[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
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
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-[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
N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
CID 67171277
1-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170974
1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 129091290
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-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282582

Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 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) is 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(CO)c3)nc2n1-c1cccc(C)n1.
What is the InChIKey of 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is SZQUGRFATRGCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-4-10-33-25(36)21-16-27-26(30-24(21)34(33)23-7-5-6-18(2)28-23)29-20-8-9-22(19(15-20)17-35)32-13-11-31(3)12-14-32/h4-9,15-16,35H,1,10-14,17H2,2-3H3,(H,27,29,30).
What are the key properties of 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 486.58 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 67170965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).