2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol

C16H26N8O — CID 145336714

IUPAC2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol
SMILESCC(Nc1nc(N/C(N)=C/N(N)C(C)CO)nc2[nH]ccc12)C1CC1
InChIInChI=1S/C16H26N8O/c1-9(8-25)24(18)7-13(17)21-16-22-14-12(5-6-19-14)15(23-16)20-10(2)11-3-4-11/h5-7,9-11,25H,3-4,8,17-18H2,1-2H3,(H3,19,20,21,22,23)/b13-7+
InChIKeyWGSJOYKCLISEKA-NTUHNPAUSA-N
MW346.44 g/mol
LogP0.89
Rot. Bonds8

About 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol

2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol (PubChem CID 145336714) has the molecular formula C16H26N8O and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol
PubChem CID145336714
Molecular FormulaC16H26N8O
Molecular Weight346.44 g/mol
Exact Mass346.22
IUPAC Name2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol
SMILESCC(Nc1nc(N/C(N)=C/N(N)C(C)CO)nc2[nH]ccc12)C1CC1
InChIInChI=1S/C16H26N8O/c1-9(8-25)24(18)7-13(17)21-16-22-14-12(5-6-19-14)15(23-16)20-10(2)11-3-4-11/h5-7,9-11,25H,3-4,8,17-18H2,1-2H3,(H3,19,20,21,22,23)/b13-7+
InChIKeyWGSJOYKCLISEKA-NTUHNPAUSA-N
XLogP0.89
TPSA141.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.44
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
CID 171389859
(1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 164513283
4-Cyclo-pentylamino-2-methylpyrrolo[2,3-d]pyrimidine
CID 44380424
rac-(3R,4R)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 134703368
[(2S,4S)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 137840876
(2S)-4,4,4-trifluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
CID 175667930
(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 67250028
(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 67250658
[(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
CID 175646732
[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]methanol
CID 175667958
[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclopentyl]methanol
CID 175667978
(2R)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 122050876

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol?
The IUPAC name of 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol (CID 145336714) is 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol.
What is the SMILES notation for 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol?
The canonical SMILES for 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol is CC(Nc1nc(N/C(N)=C/N(N)C(C)CO)nc2[nH]ccc12)C1CC1.
What is the InChIKey of 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol?
The InChIKey is WGSJOYKCLISEKA-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H26N8O/c1-9(8-25)24(18)7-13(17)21-16-22-14-12(5-6-19-14)15(23-16)20-10(2)11-3-4-11/h5-7,9-11,25H,3-4,8,17-18H2,1-2H3,(H3,19,20,21,22,23)/b13-7+.
What are the key properties of 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol?
2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol has a molecular weight of 346.44 g/mol, XLogP of 0.89, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(E)-2-amino-2-[[4-(1-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]ethenyl]amino]propan-1-ol is sourced from PubChem (CID 145336714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).