2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid

C25H29ClN4O2S2 — CID 72735239

IUPAC2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n1)C(=O)O
InChIInChI=1S/C25H29ClN4O2S2/c1-2-3-4-5-10-20(23(31)32)34-25-28-21(26)14-22(30-25)29-24-27-19(15-33-24)18-12-11-16-8-6-7-9-17(16)13-18/h11-15,20H,2-10H2,1H3,(H,31,32)(H,27,28,29,30)
InChIKeyVHDYUNNUMXSWAO-UHFFFAOYSA-N
MW517.12 g/mol
LogP7.39
Rot. Bonds11

About 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 72735239) has the molecular formula C25H29ClN4O2S2 and a molecular weight of 517.12 g/mol. Its IUPAC name is 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID72735239
Molecular FormulaC25H29ClN4O2S2
Molecular Weight517.12 g/mol
Exact Mass516.14
IUPAC Name2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n1)C(=O)O
InChIInChI=1S/C25H29ClN4O2S2/c1-2-3-4-5-10-20(23(31)32)34-25-28-21(26)14-22(30-25)29-24-27-19(15-33-24)18-12-11-16-8-6-7-9-17(16)13-18/h11-15,20H,2-10H2,1H3,(H,31,32)(H,27,28,29,30)
InChIKeyVHDYUNNUMXSWAO-UHFFFAOYSA-N
XLogP7.39
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 72735239) is 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is VHDYUNNUMXSWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S2/c1-2-3-4-5-10-20(23(31)32)34-25-28-21(26)14-22(30-25)29-24-27-19(15-33-24)18-12-11-16-8-6-7-9-17(16)13-18/h11-15,20H,2-10H2,1H3,(H,31,32)(H,27,28,29,30).
What are the key properties of 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 517.12 g/mol, XLogP of 7.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 72735239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).