8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide

C56H80N14O2 — CID 123780362

IUPAC8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cnc2nc(Nc3ccc(C4CCCCN4CCCn4c(Nc5ccccc5)nc5cnc(C(=O)N(CCCC)CCCC)nc54)cc3)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C56H80N14O2/c1-5-9-33-67(34-10-6-2)53(71)47-42-57-49-52(61-47)70(39-21-32-65-30-18-14-19-31-65)56(64-49)60-45-28-26-43(27-29-45)48-25-17-20-37-66(48)38-22-40-69-51-46(62-55(69)59-44-23-15-13-16-24-44)41-58-50(63-51)54(72)68(35-11-7-3)36-12-8-4/h13,15-16,23-24,26-29,41-42,48H,5-12,14,17-22,25,30-40H2,1-4H3,(H,59,62)(H,57,60,64)
InChIKeyHNUXDQXCBPBQRU-UHFFFAOYSA-N
MW981.35 g/mol
LogP11.03
Rot. Bonds27

About 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide

8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide (PubChem CID 123780362) has the molecular formula C56H80N14O2 and a molecular weight of 981.35 g/mol. Its IUPAC name is 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide.

Molecular Properties

Compound Name8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide
PubChem CID123780362
Molecular FormulaC56H80N14O2
Molecular Weight981.35 g/mol
Exact Mass980.66
IUPAC Name8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cnc2nc(Nc3ccc(C4CCCCN4CCCn4c(Nc5ccccc5)nc5cnc(C(=O)N(CCCC)CCCC)nc54)cc3)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C56H80N14O2/c1-5-9-33-67(34-10-6-2)53(71)47-42-57-49-52(61-47)70(39-21-32-65-30-18-14-19-31-65)56(64-49)60-45-28-26-43(27-29-45)48-25-17-20-37-66(48)38-22-40-69-51-46(62-55(69)59-44-23-15-13-16-24-44)41-58-50(63-51)54(72)68(35-11-7-3)36-12-8-4/h13,15-16,23-24,26-29,41-42,48H,5-12,14,17-22,25,30-40H2,1-4H3,(H,59,62)(H,57,60,64)
InChIKeyHNUXDQXCBPBQRU-UHFFFAOYSA-N
XLogP11.03
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.35
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide?
The IUPAC name of 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide (CID 123780362) is 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide.
What is the SMILES notation for 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide?
The canonical SMILES for 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide is CCCCN(CCCC)C(=O)c1cnc2nc(Nc3ccc(C4CCCCN4CCCn4c(Nc5ccccc5)nc5cnc(C(=O)N(CCCC)CCCC)nc54)cc3)n(CCCN3CCCCC3)c2n1.
What is the InChIKey of 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide?
The InChIKey is HNUXDQXCBPBQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80N14O2/c1-5-9-33-67(34-10-6-2)53(71)47-42-57-49-52(61-47)70(39-21-32-65-30-18-14-19-31-65)56(64-49)60-45-28-26-43(27-29-45)48-25-17-20-37-66(48)38-22-40-69-51-46(62-55(69)59-44-23-15-13-16-24-44)41-58-50(63-51)54(72)68(35-11-7-3)36-12-8-4/h13,15-16,23-24,26-29,41-42,48H,5-12,14,17-22,25,30-40H2,1-4H3,(H,59,62)(H,57,60,64).
What are the key properties of 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide?
8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide has a molecular weight of 981.35 g/mol, XLogP of 11.03, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-N,N-dibutyl-9-[3-[2-[4-[[5-(dibutylcarbamoyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]propyl]purine-2-carboxamide is sourced from PubChem (CID 123780362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).