N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine

C25H22N8O — CID 162474502

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
SMILES[C-]#[N+]c1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3nc4n(c3n2)C(C)(C)CO4)c1
InChIInChI=1S/C25H22N8O/c1-25(2)14-34-24-30-20-22(28-9-8-15-12-29-19-7-5-4-6-18(15)19)31-21(32-23(20)33(24)25)16-10-17(26-3)13-27-11-16/h4-7,10-13,29H,8-9,14H2,1-2H3,(H,28,31,32)
InChIKeyWHGUGRVACBSPNK-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.70
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine

N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine (PubChem CID 162474502) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
PubChem CID162474502
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
SMILES[C-]#[N+]c1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3nc4n(c3n2)C(C)(C)CO4)c1
InChIInChI=1S/C25H22N8O/c1-25(2)14-34-24-30-20-22(28-9-8-15-12-29-19-7-5-4-6-18(15)19)31-21(32-23(20)33(24)25)16-10-17(26-3)13-27-11-16/h4-7,10-13,29H,8-9,14H2,1-2H3,(H,28,31,32)
InChIKeyWHGUGRVACBSPNK-UHFFFAOYSA-N
XLogP4.70
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474529
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine
CID 162474601
N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474670
3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474608
2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474531
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135376297
N-[2-(1H-indol-3-yl)ethyl]-2-(5-methoxy-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 169040637
3-[5-[2-[[8,8-dimethyl-2-(5-methyl-3-pyridinyl)-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]-4-fluorobenzonitrile
CID 162474606
4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
CID 150914371
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 146409716
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 135376641
(7R)-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine
CID 171573074

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine (CID 162474502) is N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine is [C-]#[N+]c1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3nc4n(c3n2)C(C)(C)CO4)c1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The InChIKey is WHGUGRVACBSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-25(2)14-34-24-30-20-22(28-9-8-15-12-29-19-7-5-4-6-18(15)19)31-21(32-23(20)33(24)25)16-10-17(26-3)13-27-11-16/h4-7,10-13,29H,8-9,14H2,1-2H3,(H,28,31,32).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine?
N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine has a molecular weight of 450.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine is sourced from PubChem (CID 162474502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).