N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide

C26H29N9O2 — CID 67171277

IUPACN-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(NC(C)=O)n1
InChIInChI=1S/C26H29N9O2/c1-4-12-34-25(37)21-17-27-26(29-19-8-10-20(11-9-19)33-15-13-32(3)14-16-33)31-24(21)35(34)23-7-5-6-22(30-23)28-18(2)36/h4-11,17H,1,12-16H2,2-3H3,(H,27,29,31)(H,28,30,36)
InChIKeyMYHWAVFPODKJAH-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.62
Rot. Bonds7

About N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide

N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide (PubChem CID 67171277) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
PubChem CID67171277
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC NameN-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(NC(C)=O)n1
InChIInChI=1S/C26H29N9O2/c1-4-12-34-25(37)21-17-27-26(29-19-8-10-20(11-9-19)33-15-13-32(3)14-16-33)31-24(21)35(34)23-7-5-6-22(30-23)28-18(2)36/h4-11,17H,1,12-16H2,2-3H3,(H,27,29,31)(H,28,30,36)
InChIKeyMYHWAVFPODKJAH-UHFFFAOYSA-N
XLogP2.62
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.62
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

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
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
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;sulfuric acid
CID 25064695
1-[6-(2-fluoropyrimidin-5-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282477
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methane;N-phosphorosomethanamine
CID 159854023
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
2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile
CID 170282647
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;N-phosphorosomethanamine;propan-2-ol
CID 158266172
1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 156524217
1-(3'-hydroxy-3'-methylspiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283892
1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopentane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283758

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of 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) is N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(NC(C)=O)n1.
What is the InChIKey of N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is MYHWAVFPODKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-4-12-34-25(37)21-17-27-26(29-19-8-10-20(11-9-19)33-15-13-32(3)14-16-33)31-24(21)35(34)23-7-5-6-22(30-23)28-18(2)36/h4-11,17H,1,12-16H2,2-3H3,(H,27,29,31)(H,28,30,36).
What are the key properties of N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide?
N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 499.58 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 67171277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).