N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine

C50H55N19O — CID 123345626

About N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine

N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 123345626) has the molecular formula C50H55N19O and a molecular weight of 938.12 g/mol. Its IUPAC name is N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine
• PubChem CID: 123345626
• Molecular Formula: C50H55N19O
• Molecular Weight: 938.12 g/mol
• Exact Mass: 937.48
• IUPAC Name: N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine
• SMILES: c1cnc2c(NCC3CCCNC3c3cc(-c4cc5nccnc5c(NCC5CCCNC5Cc5ccc(-c6cc7nccnc7c(NCC7CCCNC7)n6)o5)n4)n[nH]3)nc(-c3cn[nH]c3)cc2n1
• InChI: InChI=1S/C50H55N19O/c1-4-29(23-51-9-1)24-60-48-47-41(55-14-17-59-47)22-38(67-48)43-8-7-33(70-43)18-34-30(5-2-10-52-34)25-61-50-46-40(54-13-16-58-46)20-36(66-50)37-21-42(69-68-37)44-31(6-3-11-56-44)26-62-49-45-39(53-12-15-57-45)19-35(65-49)32-27-63-64-28-32/h7-8,12-17,19-22,27-31,34,44,51-52,56H,1-6,9-11,18,23-26H2,(H,60,67)(H,61,66)(H,62,65)(H,63,64)(H,68,69)
• InChIKey: OHXJTJSXMQNGHL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 258.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	938.12
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine?

The IUPAC name of N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine (CID 123345626) is N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine.

What is the SMILES notation for N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine?

The canonical SMILES for N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine is c1cnc2c(NCC3CCCNC3c3cc(-c4cc5nccnc5c(NCC5CCCNC5Cc5ccc(-c6cc7nccnc7c(NCC7CCCNC7)n6)o5)n4)n[nH]3)nc(-c3cn[nH]c3)cc2n1.

What is the InChIKey of N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine?

The InChIKey is OHXJTJSXMQNGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N19O/c1-4-29(23-51-9-1)24-60-48-47-41(55-14-17-59-47)22-38(67-48)43-8-7-33(70-43)18-34-30(5-2-10-52-34)25-61-50-46-40(54-13-16-58-46)20-36(66-50)37-21-42(69-68-37)44-31(6-3-11-56-44)26-62-49-45-39(53-12-15-57-45)19-35(65-49)32-27-63-64-28-32/h7-8,12-17,19-22,27-31,34,44,51-52,56H,1-6,9-11,18,23-26H2,(H,60,67)(H,61,66)(H,62,65)(H,63,64)(H,68,69).

What are the key properties of N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine?

N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 938.12 g/mol, XLogP of 6.33, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 123345626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).