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

C85H79N13O6 — CID 123548937

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

2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid) (PubChem CID 123548937) has the molecular formula C85H79N13O6 and a molecular weight of 1378.65 g/mol. Its IUPAC name is 2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid).

Molecular Properties

• Compound Name: 2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid)
• PubChem CID: 123548937
• Molecular Formula: C85H79N13O6
• Molecular Weight: 1378.65 g/mol
• Exact Mass: 1377.63
• IUPAC Name: 2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid)
• SMILES: N#Cc1c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn2c1N.Nc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.Nc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
• InChI: InChI=1S/2C30H28N4O2.C25H23N5O2/c2*31-29-27(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;26-13-20-23(17-7-5-15(6-8-17)11-22(31)32)29-25-21(14-28-30(25)24(20)27)19-10-9-16-3-1-2-4-18(16)12-19/h2*1-9,14-15,17-19,22H,10-13,16,31H2,(H,35,36);1-4,9-10,12,14-15,17H,5-8,11,27H2,(H,31,32)
• InChIKey: UMVQKZGLYANPDZ-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 304.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.65
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(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-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid) (CID 123548937) is 2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(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-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(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-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid) is N#Cc1c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn2c1N.Nc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.Nc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.

What is the InChIKey of 2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid)?

The InChIKey is UMVQKZGLYANPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28N4O2.C25H23N5O2/c2*31-29-27(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;26-13-20-23(17-7-5-15(6-8-17)11-22(31)32)29-25-21(14-28-30(25)24(20)27)19-10-9-16-3-1-2-4-18(16)12-19/h2*1-9,14-15,17-19,22H,10-13,16,31H2,(H,35,36);1-4,9-10,12,14-15,17H,5-8,11,27H2,(H,31,32).

What are the key properties of 2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid)?

2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid) has a molecular weight of 1378.65 g/mol, XLogP of 17.85, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-amino-6-cyano-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;bis(2-[4-(7-amino-3-naphthalen-2-yl-6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid) is sourced from PubChem (CID 123548937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).