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

C30H28N4O2 — CID 58173393

IUPAC2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C30H28N4O2/c31-29-27(21-7-2-1-3-8-21)28(22-12-10-19(11-13-22)16-26(35)36)33-30-25(18-32-34(29)30)24-15-14-20-6-4-5-9-23(20)17-24/h1-9,14-15,17-19,22H,10-13,16,31H2,(H,35,36)
InChIKeyFACNSHBUBIFCQX-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.55
Rot. Bonds5

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

2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (PubChem CID 58173393) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
PubChem CID58173393
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C30H28N4O2/c31-29-27(21-7-2-1-3-8-21)28(22-12-10-19(11-13-22)16-26(35)36)33-30-25(18-32-34(29)30)24-15-14-20-6-4-5-9-23(20)17-24/h1-9,14-15,17-19,22H,10-13,16,31H2,(H,35,36)
InChIKeyFACNSHBUBIFCQX-UHFFFAOYSA-N
XLogP6.55
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (CID 58173393) is 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is Nc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The InChIKey is FACNSHBUBIFCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c31-29-27(21-7-2-1-3-8-21)28(22-12-10-19(11-13-22)16-26(35)36)33-30-25(18-32-34(29)30)24-15-14-20-6-4-5-9-23(20)17-24/h1-9,14-15,17-19,22H,10-13,16,31H2,(H,35,36).
What are the key properties of 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid has a molecular weight of 476.58 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 58173393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).