2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine

C21H23ClN4O — CID 123895112

IUPAC2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC=CC1=CC=C(Cc2nc(OCC)c3c(Cl)c(CC)[nH]c3n2)C=C=N1
InChIInChI=1S/C21H23ClN4O/c1-4-7-8-15-10-9-14(11-12-23-15)13-17-25-20-18(21(26-17)27-6-3)19(22)16(5-2)24-20/h7-11H,4-6,13H2,1-3H3,(H,24,25,26)
InChIKeyYMBGROAJILYOQA-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.13
Rot. Bonds7

About 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine

2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 123895112) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID123895112
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC=CC1=CC=C(Cc2nc(OCC)c3c(Cl)c(CC)[nH]c3n2)C=C=N1
InChIInChI=1S/C21H23ClN4O/c1-4-7-8-15-10-9-14(11-12-23-15)13-17-25-20-18(21(26-17)27-6-3)19(22)16(5-2)24-20/h7-11H,4-6,13H2,1-3H3,(H,24,25,26)
InChIKeyYMBGROAJILYOQA-UHFFFAOYSA-N
XLogP5.13
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine (CID 123895112) is 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine is CCC=CC1=CC=C(Cc2nc(OCC)c3c(Cl)c(CC)[nH]c3n2)C=C=N1.
What is the InChIKey of 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is YMBGROAJILYOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-4-7-8-15-10-9-14(11-12-23-15)13-17-25-20-18(21(26-17)27-6-3)19(22)16(5-2)24-20/h7-11H,4-6,13H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine?
2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 382.90 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 123895112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).