2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione

C25H27N7O3 — CID 173042203

IUPAC2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione
SMILESCC=CC(=O)CC(C(=O)N1CCCCC1)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C25H27N7O3/c1-2-6-16(33)13-20(25(35)31-9-4-3-5-10-31)32-24-21(23(26)27-14-28-24)22(30-32)19-12-15-11-17(34)7-8-18(15)29-19/h2,6-8,11-12,14,20,29,34H,3-5,9-10,13H2,1H3,(H2,26,27,28)
InChIKeyZOALUSMHUDEDCM-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.35
Rot. Bonds6

About 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione

2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione (PubChem CID 173042203) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione.

Molecular Properties

Compound Name2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione
PubChem CID173042203
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione
SMILESCC=CC(=O)CC(C(=O)N1CCCCC1)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C25H27N7O3/c1-2-6-16(33)13-20(25(35)31-9-4-3-5-10-31)32-24-21(23(26)27-14-28-24)22(30-32)19-12-15-11-17(34)7-8-18(15)29-19/h2,6-8,11-12,14,20,29,34H,3-5,9-10,13H2,1H3,(H2,26,27,28)
InChIKeyZOALUSMHUDEDCM-UHFFFAOYSA-N
XLogP3.35
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-5-carbonitrile
CID 135911753
butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175892821
1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
CID 160890789
3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]propanamide
CID 153358427
1-tert-butyl-3-(5-fluoro-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254484
N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 158588530
N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide
CID 142467584
3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenol
CID 24905143
3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 137048769
2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-6-fluoro-1H-indol-5-ol
CID 136951164
2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol
CID 136951157
5-(5-hydroxy-1H-indol-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 136985793

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione?
The IUPAC name of 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione (CID 173042203) is 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione.
What is the SMILES notation for 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione?
The canonical SMILES for 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione is CC=CC(=O)CC(C(=O)N1CCCCC1)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione?
The InChIKey is ZOALUSMHUDEDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-2-6-16(33)13-20(25(35)31-9-4-3-5-10-31)32-24-21(23(26)27-14-28-24)22(30-32)19-12-15-11-17(34)7-8-18(15)29-19/h2,6-8,11-12,14,20,29,34H,3-5,9-10,13H2,1H3,(H2,26,27,28).
What are the key properties of 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione?
2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione has a molecular weight of 473.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-1-ylhept-5-ene-1,4-dione is sourced from PubChem (CID 173042203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).