4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one

C43H57N15O4 — CID 134382238

IUPAC4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one
SMILESCCCCNc1nc(NC2CCCN2Cc2cccc(CN3CC(=O)Nc4c(N)nc(NCC5CCCO5)nc43)c2)c2c(n1)N(Cc1ccnc(N3CCOCC3)c1)CC(=O)N2
InChIInChI=1S/C43H57N15O4/c1-2-3-12-46-42-52-39(37-41(54-42)58(27-35(60)50-37)25-30-11-13-45-33(21-30)55-15-18-61-19-16-55)48-32-10-5-14-56(32)23-28-7-4-8-29(20-28)24-57-26-34(59)49-36-38(44)51-43(53-40(36)57)47-22-31-9-6-17-62-31/h4,7-8,11,13,20-21,31-32H,2-3,5-6,9-10,12,14-19,22-27H2,1H3,(H,49,59)(H,50,60)(H3,44,47,51,53)(H2,46,48,52,54)
InChIKeyVZZICQGGJLFGIM-UHFFFAOYSA-N
MW848.03 g/mol
LogP3.83
Rot. Bonds16

About 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one

4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one (PubChem CID 134382238) has the molecular formula C43H57N15O4 and a molecular weight of 848.03 g/mol. Its IUPAC name is 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one
PubChem CID134382238
Molecular FormulaC43H57N15O4
Molecular Weight848.03 g/mol
Exact Mass847.47
IUPAC Name4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one
SMILESCCCCNc1nc(NC2CCCN2Cc2cccc(CN3CC(=O)Nc4c(N)nc(NCC5CCCO5)nc43)c2)c2c(n1)N(Cc1ccnc(N3CCOCC3)c1)CC(=O)N2
InChIInChI=1S/C43H57N15O4/c1-2-3-12-46-42-52-39(37-41(54-42)58(27-35(60)50-37)25-30-11-13-45-33(21-30)55-15-18-61-19-16-55)48-32-10-5-14-56(32)23-28-7-4-8-29(20-28)24-57-26-34(59)49-36-38(44)51-43(53-40(36)57)47-22-31-9-6-17-62-31/h4,7-8,11,13,20-21,31-32H,2-3,5-6,9-10,12,14-19,22-27H2,1H3,(H,49,59)(H,50,60)(H3,44,47,51,53)(H2,46,48,52,54)
InChIKeyVZZICQGGJLFGIM-UHFFFAOYSA-N
XLogP3.83
TPSA216.18 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.03
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one (CID 134382238) is 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one is CCCCNc1nc(NC2CCCN2Cc2cccc(CN3CC(=O)Nc4c(N)nc(NCC5CCCO5)nc43)c2)c2c(n1)N(Cc1ccnc(N3CCOCC3)c1)CC(=O)N2.
What is the InChIKey of 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one?
The InChIKey is VZZICQGGJLFGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N15O4/c1-2-3-12-46-42-52-39(37-41(54-42)58(27-35(60)50-37)25-30-11-13-45-33(21-30)55-15-18-61-19-16-55)48-32-10-5-14-56(32)23-28-7-4-8-29(20-28)24-57-26-34(59)49-36-38(44)51-43(53-40(36)57)47-22-31-9-6-17-62-31/h4,7-8,11,13,20-21,31-32H,2-3,5-6,9-10,12,14-19,22-27H2,1H3,(H,49,59)(H,50,60)(H3,44,47,51,53)(H2,46,48,52,54).
What are the key properties of 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one?
4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one has a molecular weight of 848.03 g/mol, XLogP of 3.83, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-[[4-amino-6-oxo-2-(oxolan-2-ylmethylamino)-5,7-dihydropteridin-8-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]amino]-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 134382238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).