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'}

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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).