2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate

C46H49N15O2 — CID 143440287

About 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate

2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate (PubChem CID 143440287) has the molecular formula C46H49N15O2 and a molecular weight of 844.00 g/mol. Its IUPAC name is 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate
• PubChem CID: 143440287
• Molecular Formula: C46H49N15O2
• Molecular Weight: 844.00 g/mol
• Exact Mass: 843.42
• IUPAC Name: 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate
• SMILES: CCOC(=O)C(c1ccccc1)n1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1.N#Cc1ccccc1Cn1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1
• InChI: InChI=1S/C24H27N7O2.C22H22N8/c1-2-33-24(32)22(16-7-4-3-5-8-16)30-15-18(13-27-30)19-14-28-31-21(25)11-20(29-23(19)31)17-9-6-10-26-12-17;23-9-15-4-1-2-5-17(15)13-29-14-18(11-26-29)19-12-27-30-21(24)8-20(28-22(19)30)16-6-3-7-25-10-16/h3-5,7-8,11,13-15,17,22,26H,2,6,9-10,12,25H2,1H3;1-2,4-5,8,11-12,14,16,25H,3,6-7,10,13,24H2
• InChIKey: AARBUYNSTZUKAL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 222.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.00
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate?

The IUPAC name of 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate (CID 143440287) is 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate.

What is the SMILES notation for 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate?

The canonical SMILES for 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)n1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1.N#Cc1ccccc1Cn1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1.

What is the InChIKey of 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate?

The InChIKey is AARBUYNSTZUKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2.C22H22N8/c1-2-33-24(32)22(16-7-4-3-5-8-16)30-15-18(13-27-30)19-14-28-31-21(25)11-20(29-23(19)31)17-9-6-10-26-12-17;23-9-15-4-1-2-5-17(15)13-29-14-18(11-26-29)19-12-27-30-21(24)8-20(28-22(19)30)16-6-3-7-25-10-16/h3-5,7-8,11,13-15,17,22,26H,2,6,9-10,12,25H2,1H3;1-2,4-5,8,11-12,14,16,25H,3,6-7,10,13,24H2.

What are the key properties of 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate?

2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate has a molecular weight of 844.00 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]methyl]benzonitrile;ethyl 2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-2-phenylacetate is sourced from PubChem (CID 143440287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).