2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

C25H17ClN4O2S — CID 53317141

IUPAC2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1cccc2ccccc12
InChIInChI=1S/C25H17ClN4O2S/c26-21-14-22(28-17-10-11-20-16(13-17)7-4-12-27-20)30-25(29-21)33-23(24(31)32)19-9-3-6-15-5-1-2-8-18(15)19/h1-14,23H,(H,31,32)(H,28,29,30)
InChIKeyIKTGJTTVERJGEK-UHFFFAOYSA-N
MW472.96 g/mol
LogP6.49
Rot. Bonds6

About 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 53317141) has the molecular formula C25H17ClN4O2S and a molecular weight of 472.96 g/mol. Its IUPAC name is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID53317141
Molecular FormulaC25H17ClN4O2S
Molecular Weight472.96 g/mol
Exact Mass472.08
IUPAC Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1cccc2ccccc12
InChIInChI=1S/C25H17ClN4O2S/c26-21-14-22(28-17-10-11-20-16(13-17)7-4-12-27-20)30-25(29-21)33-23(24(31)32)19-9-3-6-15-5-1-2-8-18(15)19/h1-14,23H,(H,31,32)(H,28,29,30)
InChIKeyIKTGJTTVERJGEK-UHFFFAOYSA-N
XLogP6.49
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 53317141) is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is IKTGJTTVERJGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O2S/c26-21-14-22(28-17-10-11-20-16(13-17)7-4-12-27-20)30-25(29-21)33-23(24(31)32)19-9-3-6-15-5-1-2-8-18(15)19/h1-14,23H,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 472.96 g/mol, XLogP of 6.49, 6 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]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 53317141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).