3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium

C17H30N5+ — CID 7641893

IUPAC3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium
SMILESCCCCNc1ncnc2c1c(C)c(C)n2CCC[NH+](C)C
InChIInChI=1S/C17H29N5/c1-6-7-9-18-16-15-13(2)14(3)22(11-8-10-21(4)5)17(15)20-12-19-16/h12H,6-11H2,1-5H3,(H,18,19,20)/p+1
InChIKeyNUBAUFIBDPNZNB-UHFFFAOYSA-O
MW304.46 g/mol
LogP1.79
Rot. Bonds8

About 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium

3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium (PubChem CID 7641893) has the molecular formula C17H30N5+ and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium
PubChem CID7641893
Molecular FormulaC17H30N5+
Molecular Weight304.46 g/mol
Exact Mass304.25
IUPAC Name3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium
SMILESCCCCNc1ncnc2c1c(C)c(C)n2CCC[NH+](C)C
InChIInChI=1S/C17H29N5/c1-6-7-9-18-16-15-13(2)14(3)22(11-8-10-21(4)5)17(15)20-12-19-16/h12H,6-11H2,1-5H3,(H,18,19,20)/p+1
InChIKeyNUBAUFIBDPNZNB-UHFFFAOYSA-O
XLogP1.79
TPSA47.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 4912729
N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118960949
7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118960909
N-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 63729913
4-(butylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 91812686
[5,6-dimethyl-7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 68530635
N-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine
CID 175603327
6-N-ethyl-5-methyl-4-N-octylpyrimidine-4,6-diamine
CID 115565379
N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430104
3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 133305017
3-[[5,6-bis(furan-2-yl)furo[2,3-d]pyrimidin-4-yl]amino]propyl-dimethylazanium
CID 7644080
N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431867

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium?
The IUPAC name of 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium (CID 7641893) is 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium is CCCCNc1ncnc2c1c(C)c(C)n2CCC[NH+](C)C.
What is the InChIKey of 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium?
The InChIKey is NUBAUFIBDPNZNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29N5/c1-6-7-9-18-16-15-13(2)14(3)22(11-8-10-21(4)5)17(15)20-12-19-16/h12H,6-11H2,1-5H3,(H,18,19,20)/p+1.
What are the key properties of 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium?
3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium has a molecular weight of 304.46 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butylamino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]propyl-dimethylazanium is sourced from PubChem (CID 7641893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).