2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid

C28H26N4O2S — CID 58173392

IUPAC2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(-c2ccsc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C28H26N4O2S/c29-27-25(22-11-12-35-16-22)26(19-7-5-17(6-8-19)13-24(33)34)31-28-23(15-30-32(27)28)21-10-9-18-3-1-2-4-20(18)14-21/h1-4,9-12,14-17,19H,5-8,13,29H2,(H,33,34)
InChIKeyRPAVBPOBEXYYKI-UHFFFAOYSA-N
MW482.61 g/mol
LogP6.61
Rot. Bonds5

About 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid

2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (PubChem CID 58173392) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
PubChem CID58173392
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(-c2ccsc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C28H26N4O2S/c29-27-25(22-11-12-35-16-22)26(19-7-5-17(6-8-19)13-24(33)34)31-28-23(15-30-32(27)28)21-10-9-18-3-1-2-4-20(18)14-21/h1-4,9-12,14-17,19H,5-8,13,29H2,(H,33,34)
InChIKeyRPAVBPOBEXYYKI-UHFFFAOYSA-N
XLogP6.61
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (CID 58173392) is 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is Nc1c(-c2ccsc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The InChIKey is RPAVBPOBEXYYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c29-27-25(22-11-12-35-16-22)26(19-7-5-17(6-8-19)13-24(33)34)31-28-23(15-30-32(27)28)21-10-9-18-3-1-2-4-20(18)14-21/h1-4,9-12,14-17,19H,5-8,13,29H2,(H,33,34).
What are the key properties of 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid has a molecular weight of 482.61 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-3-naphthalen-2-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 58173392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).