1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid

C19H18ClN9O2S — CID 89460697

IUPAC1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid
SMILESCCc1[nH]c2nc(Sc3cnc4c(N)nc(N)nc4c3)nc(N3CC(C(=O)O)C3)c2c1Cl
InChIInChI=1S/C19H18ClN9O2S/c1-2-9-12(20)11-15(24-9)27-19(28-16(11)29-5-7(6-29)17(30)31)32-8-3-10-13(23-4-8)14(21)26-18(22)25-10/h3-4,7H,2,5-6H2,1H3,(H,30,31)(H,24,27,28)(H4,21,22,25,26)
InChIKeyOYBOHSHXBUHUMD-UHFFFAOYSA-N
MW471.93 g/mol
LogP2.35
Rot. Bonds5

About 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid

1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid (PubChem CID 89460697) has the molecular formula C19H18ClN9O2S and a molecular weight of 471.93 g/mol. Its IUPAC name is 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid
PubChem CID89460697
Molecular FormulaC19H18ClN9O2S
Molecular Weight471.93 g/mol
Exact Mass471.10
IUPAC Name1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid
SMILESCCc1[nH]c2nc(Sc3cnc4c(N)nc(N)nc4c3)nc(N3CC(C(=O)O)C3)c2c1Cl
InChIInChI=1S/C19H18ClN9O2S/c1-2-9-12(20)11-15(24-9)27-19(28-16(11)29-5-7(6-29)17(30)31)32-8-3-10-13(23-4-8)14(21)26-18(22)25-10/h3-4,7H,2,5-6H2,1H3,(H,30,31)(H,24,27,28)(H4,21,22,25,26)
InChIKeyOYBOHSHXBUHUMD-UHFFFAOYSA-N
XLogP2.35
TPSA172.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid (CID 89460697) is 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid is CCc1[nH]c2nc(Sc3cnc4c(N)nc(N)nc4c3)nc(N3CC(C(=O)O)C3)c2c1Cl.
What is the InChIKey of 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid?
The InChIKey is OYBOHSHXBUHUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN9O2S/c1-2-9-12(20)11-15(24-9)27-19(28-16(11)29-5-7(6-29)17(30)31)32-8-3-10-13(23-4-8)14(21)26-18(22)25-10/h3-4,7H,2,5-6H2,1H3,(H,30,31)(H,24,27,28)(H4,21,22,25,26).
What are the key properties of 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid?
1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid has a molecular weight of 471.93 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 89460697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).