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

C25H29N9O4 — CID 122648344

IUPAC2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C25H29N9O4/c1-4-34-19(15-32(2)25-26-13-17(14-27-25)24(35)31-36)28-20-22(33-9-11-38-12-10-33)29-21(30-23(20)34)16-5-7-18(37-3)8-6-16/h5-8,13-14,36H,4,9-12,15H2,1-3H3,(H,31,35)
InChIKeyFJPHSZVLTPHNJB-UHFFFAOYSA-N
MW519.57 g/mol
LogP1.90
Rot. Bonds8

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

2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648344) has the molecular formula C25H29N9O4 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648344
Molecular FormulaC25H29N9O4
Molecular Weight519.57 g/mol
Exact Mass519.23
IUPAC Name2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C25H29N9O4/c1-4-34-19(15-32(2)25-26-13-17(14-27-25)24(35)31-36)28-20-22(33-9-11-38-12-10-33)29-21(30-23(20)34)16-5-7-18(37-3)8-6-16/h5-8,13-14,36H,4,9-12,15H2,1-3H3,(H,31,35)
InChIKeyFJPHSZVLTPHNJB-UHFFFAOYSA-N
XLogP1.90
TPSA143.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 51.90
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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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
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-[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
GSK3 Inhibitor, 2
CID 70701949
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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648344) is 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21.
What is the InChIKey of 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is FJPHSZVLTPHNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O4/c1-4-34-19(15-32(2)25-26-13-17(14-27-25)24(35)31-36)28-20-22(33-9-11-38-12-10-33)29-21(30-23(20)34)16-5-7-18(37-3)8-6-16/h5-8,13-14,36H,4,9-12,15H2,1-3H3,(H,31,35).
What are the key properties of 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).