4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one

C56H64N12O5 — CID 147963259

IUPAC4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one
SMILESNc1nc(OCCCCC2CCN(Cc3ccc(-c4ccc(Cn5c(=O)[nH]c6c(N)nc(OCC7CCOCC7)cc65)cn4)cc3)C2)cc2c1[nH]c(=O)n2Cc1ccc(-c2cccc(CN3CCCC3)c2)nc1
InChIInChI=1S/C56H64N12O5/c57-53-51-47(67(55(69)63-51)35-42-12-16-46(60-30-42)44-8-5-7-40(26-44)33-65-20-2-3-21-65)27-49(61-53)72-23-4-1-6-37-17-22-66(31-37)32-38-9-13-43(14-10-38)45-15-11-41(29-59-45)34-68-48-28-50(62-54(58)52(48)64-56(68)70)73-36-39-18-24-71-25-19-39/h5,7-16,26-30,37,39H,1-4,6,17-25,31-36H2,(H2,57,61)(H2,58,62)(H,63,69)(H,64,70)
InChIKeyIPWVUESRCSCNJI-UHFFFAOYSA-N
MW985.21 g/mol
LogP7.62
Rot. Bonds19

About 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one

4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one (PubChem CID 147963259) has the molecular formula C56H64N12O5 and a molecular weight of 985.21 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one
PubChem CID147963259
Molecular FormulaC56H64N12O5
Molecular Weight985.21 g/mol
Exact Mass984.51
IUPAC Name4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one
SMILESNc1nc(OCCCCC2CCN(Cc3ccc(-c4ccc(Cn5c(=O)[nH]c6c(N)nc(OCC7CCOCC7)cc65)cn4)cc3)C2)cc2c1[nH]c(=O)n2Cc1ccc(-c2cccc(CN3CCCC3)c2)nc1
InChIInChI=1S/C56H64N12O5/c57-53-51-47(67(55(69)63-51)35-42-12-16-46(60-30-42)44-8-5-7-40(26-44)33-65-20-2-3-21-65)27-49(61-53)72-23-4-1-6-37-17-22-66(31-37)32-38-9-13-43(14-10-38)45-15-11-41(29-59-45)34-68-48-28-50(62-54(58)52(48)64-56(68)70)73-36-39-18-24-71-25-19-39/h5,7-16,26-30,37,39H,1-4,6,17-25,31-36H2,(H2,57,61)(H2,58,62)(H,63,69)(H,64,70)
InChIKeyIPWVUESRCSCNJI-UHFFFAOYSA-N
XLogP7.62
TPSA213.35 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.21
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one (CID 147963259) is 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one is Nc1nc(OCCCCC2CCN(Cc3ccc(-c4ccc(Cn5c(=O)[nH]c6c(N)nc(OCC7CCOCC7)cc65)cn4)cc3)C2)cc2c1[nH]c(=O)n2Cc1ccc(-c2cccc(CN3CCCC3)c2)nc1.
What is the InChIKey of 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is IPWVUESRCSCNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N12O5/c57-53-51-47(67(55(69)63-51)35-42-12-16-46(60-30-42)44-8-5-7-40(26-44)33-65-20-2-3-21-65)27-49(61-53)72-23-4-1-6-37-17-22-66(31-37)32-38-9-13-43(14-10-38)45-15-11-41(29-59-45)34-68-48-28-50(62-54(58)52(48)64-56(68)70)73-36-39-18-24-71-25-19-39/h5,7-16,26-30,37,39H,1-4,6,17-25,31-36H2,(H2,57,61)(H2,58,62)(H,63,69)(H,64,70).
What are the key properties of 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one?
4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 985.21 g/mol, XLogP of 7.62, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 147963259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).