2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

C25H20ClN3O2S — CID 46885591

IUPAC2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1)c1cccc2ccccc12
InChIInChI=1S/C25H20ClN3O2S/c26-21-14-22(27-18-12-11-15-6-3-8-17(15)13-18)29-25(28-21)32-23(24(30)31)20-10-4-7-16-5-1-2-9-19(16)20/h1-2,4-5,7,9-14,23H,3,6,8H2,(H,30,31)(H,27,28,29)
InChIKeyVNPBXBNWSYMQTB-UHFFFAOYSA-N
MW461.97 g/mol
LogP6.43
Rot. Bonds6

About 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 46885591) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID46885591
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1)c1cccc2ccccc12
InChIInChI=1S/C25H20ClN3O2S/c26-21-14-22(27-18-12-11-15-6-3-8-17(15)13-18)29-25(28-21)32-23(24(30)31)20-10-4-7-16-5-1-2-9-19(16)20/h1-2,4-5,7,9-14,23H,3,6,8H2,(H,30,31)(H,27,28,29)
InChIKeyVNPBXBNWSYMQTB-UHFFFAOYSA-N
XLogP6.43
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 46885591) is 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is VNPBXBNWSYMQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c26-21-14-22(27-18-12-11-15-6-3-8-17(15)13-18)29-25(28-21)32-23(24(30)31)20-10-4-7-16-5-1-2-9-19(16)20/h1-2,4-5,7,9-14,23H,3,6,8H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 461.97 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 46885591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).