2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid

C21H23ClN4O2S — CID 16753427

IUPAC2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIInChI=1S/C21H23ClN4O2S/c1-2-3-4-5-8-17(20(27)28)29-21-25-18(22)13-19(26-21)24-15-9-10-16-14(12-15)7-6-11-23-16/h6-7,9-13,17H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyDLURBYNSENSGOL-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.94
Rot. Bonds10

About 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 16753427) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID16753427
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIInChI=1S/C21H23ClN4O2S/c1-2-3-4-5-8-17(20(27)28)29-21-25-18(22)13-19(26-21)24-15-9-10-16-14(12-15)7-6-11-23-16/h6-7,9-13,17H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyDLURBYNSENSGOL-UHFFFAOYSA-N
XLogP5.94
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid (CID 16753427) is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is DLURBYNSENSGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-2-3-4-5-8-17(20(27)28)29-21-25-18(22)13-19(26-21)24-15-9-10-16-14(12-15)7-6-11-23-16/h6-7,9-13,17H,2-5,8H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 430.96 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 16753427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).