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

C22H25N11O3 — CID 122648575

IUPAC2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C22H25N11O3/c1-31(22-25-10-14(11-26-22)21(34)30-35)12-16-27-17-19(32(16)2)28-18(13-3-4-15(23)24-9-13)29-20(17)33-5-7-36-8-6-33/h3-4,9-11,35H,5-8,12H2,1-2H3,(H2,23,24)(H,30,34)
InChIKeyRKBZIMVVOGYUSL-UHFFFAOYSA-N
MW491.52 g/mol
LogP0.39
Rot. Bonds6

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

2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648575) has the molecular formula C22H25N11O3 and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648575
Molecular FormulaC22H25N11O3
Molecular Weight491.52 g/mol
Exact Mass491.21
IUPAC Name2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C22H25N11O3/c1-31(22-25-10-14(11-26-22)21(34)30-35)12-16-27-17-19(32(16)2)28-18(13-3-4-15(23)24-9-13)29-20(17)33-5-7-36-8-6-33/h3-4,9-11,35H,5-8,12H2,1-2H3,(H2,23,24)(H,30,34)
InChIKeyRKBZIMVVOGYUSL-UHFFFAOYSA-N
XLogP0.39
TPSA173.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Vs-5584
CID 46912230
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366956
Purinostat
CID 122648367
N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
CID 122648403
2-[[2-[4-(dimethylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648555
N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylsulfonylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
CID 122648559
N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
CID 122648565
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-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-4-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
CID 122648649
5-(2-(4-Fluorophenyl)-9-morpholino-1,2,3,4-tetrahydropyrido[3',4':4,5]imidazo[1,2-a]pyrazin-7-yl)pyrimidin-2-amine
CID 137642764
8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-methyl-6-morpholin-4-ylmethyl-9H-1,5,7,9-tetraaza-fluorene-4-carboxylic acid amide
CID 11295806

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648575) is 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1.
What is the InChIKey of 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is RKBZIMVVOGYUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N11O3/c1-31(22-25-10-14(11-26-22)21(34)30-35)12-16-27-17-19(32(16)2)28-18(13-3-4-15(23)24-9-13)29-20(17)33-5-7-36-8-6-33/h3-4,9-11,35H,5-8,12H2,1-2H3,(H2,23,24)(H,30,34).
What are the key properties of 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-amino-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).