4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine

C11H11ClN4 — CID 170464522

IUPAC4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C11H11ClN4/c1-13-5-3-2-4-8-6-14-10-9(8)15-7-16-11(10)12/h6-7,13-14H,3,5H2,1H3
InChIKeyAKYREINQALVREP-UHFFFAOYSA-N
MW234.69 g/mol
LogP1.57
Rot. Bonds2

About 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine

4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine (PubChem CID 170464522) has the molecular formula C11H11ClN4 and a molecular weight of 234.69 g/mol. Its IUPAC name is 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine
PubChem CID170464522
Molecular FormulaC11H11ClN4
Molecular Weight234.69 g/mol
Exact Mass234.07
IUPAC Name4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C11H11ClN4/c1-13-5-3-2-4-8-6-14-10-9(8)15-7-16-11(10)12/h6-7,13-14H,3,5H2,1H3
InChIKeyAKYREINQALVREP-UHFFFAOYSA-N
XLogP1.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate
CID 170471473
4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine
CID 170495964
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
CID 170464082
4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
CID 170464446
N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide
CID 171883289
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170464129
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
CID 170463812
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile
CID 169483640
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine (CID 170464522) is 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1c[nH]c2c(Cl)ncnc12.
What is the InChIKey of 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine?
The InChIKey is AKYREINQALVREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4/c1-13-5-3-2-4-8-6-14-10-9(8)15-7-16-11(10)12/h6-7,13-14H,3,5H2,1H3.
What are the key properties of 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine?
4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine has a molecular weight of 234.69 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170464522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).