N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide

C26H31N9O6 — CID 122648339

IUPACN-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H31N9O6/c1-33(26-27-12-16(13-28-26)25(36)32-37)14-19-29-20-23(34(19)2)30-22(31-24(20)35-6-8-41-9-7-35)15-10-17(38-3)21(40-5)18(11-15)39-4/h10-13,37H,6-9,14H2,1-5H3,(H,32,36)
InChIKeyHHDYRXKUDYTQHA-UHFFFAOYSA-N
MW565.59 g/mol
LogP1.44
Rot. Bonds9

About N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide

N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide (PubChem CID 122648339) has the molecular formula C26H31N9O6 and a molecular weight of 565.59 g/mol. Its IUPAC name is N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide
PubChem CID122648339
Molecular FormulaC26H31N9O6
Molecular Weight565.59 g/mol
Exact Mass565.24
IUPAC NameN-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H31N9O6/c1-33(26-27-12-16(13-28-26)25(36)32-37)14-19-29-20-23(34(19)2)30-22(31-24(20)35-6-8-41-9-7-35)15-10-17(38-3)21(40-5)18(11-15)39-4/h10-13,37H,6-9,14H2,1-5H3,(H,32,36)
InChIKeyHHDYRXKUDYTQHA-UHFFFAOYSA-N
XLogP1.44
TPSA162.11 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343
2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648344
N-hydroxy-2-[[2-(3-hydroxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648346
2-[[2-(1,3-benzodioxol-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648366
N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648600
N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648316
N-hydroxy-2-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648347
N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648364
2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648365
2-[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648645
4-[3-[[3-Methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine
CID 118009791
3-[[3-Methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-pyrimidin-5-ylimidazo[4,5-b]pyridin-2-amine
CID 118009820

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide (CID 122648339) is N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide is COc1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc(OC)c1OC.
What is the InChIKey of N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The InChIKey is HHDYRXKUDYTQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O6/c1-33(26-27-12-16(13-28-26)25(36)32-37)14-19-29-20-23(34(19)2)30-22(31-24(20)35-6-8-41-9-7-35)15-10-17(38-3)21(40-5)18(11-15)39-4/h10-13,37H,6-9,14H2,1-5H3,(H,32,36).
What are the key properties of N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 565.59 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122648339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).