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

C11H13ClN4 — CID 170495964

IUPAC4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C11H13ClN4/c1-13-5-3-2-4-8-6-14-10-9(8)15-7-16-11(10)12/h2,4,6-7,13-14H,3,5H2,1H3
InChIKeyMHTRSJHVTDBVAY-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.23
Rot. Bonds4

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

4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine (PubChem CID 170495964) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine
PubChem CID170495964
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C11H13ClN4/c1-13-5-3-2-4-8-6-14-10-9(8)15-7-16-11(10)12/h2,4,6-7,13-14H,3,5H2,1H3
InChIKeyMHTRSJHVTDBVAY-UHFFFAOYSA-N
XLogP2.23
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile
CID 169483640
4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine
CID 170464522
2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid
CID 170496138
4-chloro-3-[4-(methylamino)but-1-enyl]phenol
CID 170495346
4-(2-fluoro-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495257
4-chloro-2-[4-(methylamino)but-1-enyl]aniline
CID 170495448
4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495263
N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808185
N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide
CID 171883289
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine
CID 170496369
6-methyl-5-[4-(methylamino)but-1-enyl]pyridin-3-amine
CID 170495405
5-[4-(methylamino)but-1-enyl]pyrimidin-2-amine
CID 170495291

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine (CID 170495964) is 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-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-en-1-amine?
The InChIKey is MHTRSJHVTDBVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-13-5-3-2-4-8-6-14-10-9(8)15-7-16-11(10)12/h2,4,6-7,13-14H,3,5H2,1H3.
What are the key properties of 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine?
4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-en-1-amine has a molecular weight of 236.71 g/mol, XLogP of 2.23, 4 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-en-1-amine is sourced from PubChem (CID 170495964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).