3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine

C97H107N27O5 — CID 157199599

About 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine

3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine (PubChem CID 157199599) has the molecular formula C97H107N27O5 and a molecular weight of 1731.11 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine.

Molecular Properties

• Compound Name: 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine
• PubChem CID: 157199599
• Molecular Formula: C97H107N27O5
• Molecular Weight: 1731.11 g/mol
• Exact Mass: 1729.89
• IUPAC Name: 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine
• SMILES: CC(Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12)CC(C)(C)C.CC(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)CC(C)(C)C.CC(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)CC(C)(C)C.c1cnc2c(Nc3ccc4c(CC5CCC5)noc4c3)[nH]nc2n1.c1cnc2n[nH]c(Nc3ccc4c(CC5CCC5)noc4c3)c2c1
• InChI: InChI=1S/2C21H25N5O.C20H24N6O.C18H17N5O.C17H16N6O/c1-13(12-21(2,3)4)10-17-15-8-7-14(11-18(15)27-26-17)23-20-19-16(24-25-20)6-5-9-22-19;1-13(12-21(2,3)4)10-17-15-8-7-14(11-18(15)27-26-17)23-20-16-6-5-9-22-19(16)24-25-20;1-12(11-20(2,3)4)9-15-14-6-5-13(10-16(14)27-26-15)23-19-17-18(24-25-19)22-8-7-21-17;1-3-11(4-1)9-15-13-7-6-12(10-16(13)24-23-15)20-18-14-5-2-8-19-17(14)21-22-18;1-2-10(3-1)8-13-12-5-4-11(9-14(12)24-23-13)20-17-15-16(21-22-17)19-7-6-18-15/h5-9,11,13H,10,12H2,1-4H3,(H2,23,24,25);5-9,11,13H,10,12H2,1-4H3,(H2,22,23,24,25);5-8,10,12H,9,11H2,1-4H3,(H2,22,23,24,25);2,5-8,10-11H,1,3-4,9H2,(H2,19,20,21,22);4-7,9-10H,1-3,8H2,(H2,19,20,21,22)
• InChIKey: AQQNHWCZYTZKPF-UHFFFAOYSA-N
• XLogP: 23.53
• TPSA: 423.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1731.11
LogP ≤ 5	23.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine?

The IUPAC name of 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine (CID 157199599) is 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine.

What is the SMILES notation for 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine?

The canonical SMILES for 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine is CC(Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12)CC(C)(C)C.CC(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)CC(C)(C)C.CC(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)CC(C)(C)C.c1cnc2c(Nc3ccc4c(CC5CCC5)noc4c3)[nH]nc2n1.c1cnc2n[nH]c(Nc3ccc4c(CC5CCC5)noc4c3)c2c1.

What is the InChIKey of 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine?

The InChIKey is AQQNHWCZYTZKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25N5O.C20H24N6O.C18H17N5O.C17H16N6O/c1-13(12-21(2,3)4)10-17-15-8-7-14(11-18(15)27-26-17)23-20-19-16(24-25-20)6-5-9-22-19;1-13(12-21(2,3)4)10-17-15-8-7-14(11-18(15)27-26-17)23-20-16-6-5-9-22-19(16)24-25-20;1-12(11-20(2,3)4)9-15-14-6-5-13(10-16(14)27-26-15)23-19-17-18(24-25-19)22-8-7-21-17;1-3-11(4-1)9-15-13-7-6-12(10-16(13)24-23-15)20-18-14-5-2-8-19-17(14)21-22-18;1-2-10(3-1)8-13-12-5-4-11(9-14(12)24-23-13)20-17-15-16(21-22-17)19-7-6-18-15/h5-9,11,13H,10,12H2,1-4H3,(H2,23,24,25);5-9,11,13H,10,12H2,1-4H3,(H2,22,23,24,25);5-8,10,12H,9,11H2,1-4H3,(H2,22,23,24,25);2,5-8,10-11H,1,3-4,9H2,(H2,19,20,21,22);4-7,9-10H,1-3,8H2,(H2,19,20,21,22).

What are the key properties of 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine?

3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine has a molecular weight of 1731.11 g/mol, XLogP of 23.53, 23 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3-(2,4,4-trimethylpentyl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 157199599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).