1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol

C12H18N4O — CID 164977527

IUPAC1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol
SMILESCCCCNc1ncnc2[nH]cc(C(C)O)c12
InChIInChI=1S/C12H18N4O/c1-3-4-5-13-11-10-9(8(2)17)6-14-12(10)16-7-15-11/h6-8,17H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyDZQIKZKYZBLDAM-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.22
Rot. Bonds5

About 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol

1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol (PubChem CID 164977527) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol
PubChem CID164977527
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol
SMILESCCCCNc1ncnc2[nH]cc(C(C)O)c12
InChIInChI=1S/C12H18N4O/c1-3-4-5-13-11-10-9(8(2)17)6-14-12(10)16-7-15-11/h6-8,17H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyDZQIKZKYZBLDAM-UHFFFAOYSA-N
XLogP2.22
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol with MolForge

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Related Compounds

N-butyl-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155187523
5-fluoro-N-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174832913
5-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 114148658
N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430104
N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 170556578
N-butyl-7H-purin-6-amine;ethane
CID 154667457
5-[(5-ethyl-6-hydrazinylpyrimidin-4-yl)amino]pentan-2-ol
CID 106138738
4-N-hexyl-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80836424
N-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 63729913
6-N-methyl-4-N-(4-methylpentyl)-5-propylpyrimidine-4,6-diamine
CID 80831818
2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 175667994
N-ethyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 151906166

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol (CID 164977527) is 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol is CCCCNc1ncnc2[nH]cc(C(C)O)c12.
What is the InChIKey of 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol?
The InChIKey is DZQIKZKYZBLDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-3-4-5-13-11-10-9(8(2)17)6-14-12(10)16-7-15-11/h6-8,17H,3-5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol?
1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol has a molecular weight of 234.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 164977527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).