2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C28H33N9O4 — CID 122648365

IUPAC2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C28H33N9O4/c1-35(28-29-15-19(16-30-28)27(38)34-39)17-22-31-23-25(36-11-13-41-14-12-36)32-24(18-7-9-21(40-2)10-8-18)33-26(23)37(22)20-5-3-4-6-20/h7-10,15-16,20,39H,3-6,11-14,17H2,1-2H3,(H,34,38)
InChIKeyCHIAYMWNEKVCTH-UHFFFAOYSA-N
MW559.63 g/mol
LogP3.00
Rot. Bonds8

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

2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648365) has the molecular formula C28H33N9O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648365
Molecular FormulaC28H33N9O4
Molecular Weight559.63 g/mol
Exact Mass559.27
IUPAC Name2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C28H33N9O4/c1-35(28-29-15-19(16-30-28)27(38)34-39)17-22-31-23-25(36-11-13-41-14-12-36)32-24(18-7-9-21(40-2)10-8-18)33-26(23)37(22)20-5-3-4-6-20/h7-10,15-16,20,39H,3-6,11-14,17H2,1-2H3,(H,34,38)
InChIKeyCHIAYMWNEKVCTH-UHFFFAOYSA-N
XLogP3.00
TPSA143.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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Launch Full Analysis

Related Compounds

N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118366988
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
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-6-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]hexanamide
CID 118366964
Hdac-IN-43
CID 118366967
N-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118366993
(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide
CID 118366995
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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648365) is 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is CHIAYMWNEKVCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O4/c1-35(28-29-15-19(16-30-28)27(38)34-39)17-22-31-23-25(36-11-13-41-14-12-36)32-24(18-7-9-21(40-2)10-8-18)33-26(23)37(22)20-5-3-4-6-20/h7-10,15-16,20,39H,3-6,11-14,17H2,1-2H3,(H,34,38).
What are the key properties of 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-cyclopentyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).