2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C33H42N10O3 — CID 122648605

IUPAC2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCC(C)=CCN(CC=C(C)C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIInChI=1S/C33H42N10O3/c1-22(2)11-13-42(14-12-23(3)4)26-9-7-24(8-10-26)29-37-30-28(31(38-29)43-15-17-46-18-16-43)36-27(41(30)6)21-40(5)33-34-19-25(20-35-33)32(44)39-45/h7-12,19-20,45H,13-18,21H2,1-6H3,(H,39,44)
InChIKeySXWMTUOQURUNSR-UHFFFAOYSA-N
MW626.77 g/mol
LogP4.15
Rot. Bonds11

About 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648605) has the molecular formula C33H42N10O3 and a molecular weight of 626.77 g/mol. Its IUPAC name is 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648605
Molecular FormulaC33H42N10O3
Molecular Weight626.77 g/mol
Exact Mass626.34
IUPAC Name2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCC(C)=CCN(CC=C(C)C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIInChI=1S/C33H42N10O3/c1-22(2)11-13-42(14-12-23(3)4)26-9-7-24(8-10-26)29-37-30-28(31(38-29)43-15-17-46-18-16-43)36-27(41(30)6)21-40(5)33-34-19-25(20-35-33)32(44)39-45/h7-12,19-20,45H,13-18,21H2,1-6H3,(H,39,44)
InChIKeySXWMTUOQURUNSR-UHFFFAOYSA-N
XLogP4.15
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648605) is 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CC(C)=CCN(CC=C(C)C)c1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1.
What is the InChIKey of 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is SXWMTUOQURUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N10O3/c1-22(2)11-13-42(14-12-23(3)4)26-9-7-24(8-10-26)29-37-30-28(31(38-29)43-15-17-46-18-16-43)36-27(41(30)6)21-40(5)33-34-19-25(20-35-33)32(44)39-45/h7-12,19-20,45H,13-18,21H2,1-6H3,(H,39,44).
What are the key properties of 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 626.77 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[bis(3-methylbut-2-enyl)amino]phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).