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

C27H33N9O3 — CID 122648563

IUPAC2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(C)(C)C)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C27H33N9O3/c1-27(2,3)19-8-6-17(7-9-19)22-31-23-21(24(32-22)36-10-12-39-13-11-36)30-20(35(23)5)16-34(4)26-28-14-18(15-29-26)25(37)33-38/h6-9,14-15,38H,10-13,16H2,1-5H3,(H,33,37)
InChIKeyPRPVKRNLBYLMIC-UHFFFAOYSA-N
MW531.62 g/mol
LogP2.71
Rot. Bonds6

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

2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648563) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648563
Molecular FormulaC27H33N9O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(C)(C)C)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C27H33N9O3/c1-27(2,3)19-8-6-17(7-9-19)22-31-23-21(24(32-22)36-10-12-39-13-11-36)30-20(35(23)5)16-34(4)26-28-14-18(15-29-26)25(37)33-38/h6-9,14-15,38H,10-13,16H2,1-5H3,(H,33,37)
InChIKeyPRPVKRNLBYLMIC-UHFFFAOYSA-N
XLogP2.71
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648563) is 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(C)(C)C)cc3)nc2n1C)c1ncc(C(=O)NO)cn1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is PRPVKRNLBYLMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-27(2,3)19-8-6-17(7-9-19)22-31-23-21(24(32-22)36-10-12-39-13-11-36)30-20(35(23)5)16-34(4)26-28-14-18(15-29-26)25(37)33-38/h6-9,14-15,38H,10-13,16H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).