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

C17H20ClN9O3 — CID 122648574

IUPAC2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(Cl)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C17H20ClN9O3/c1-25(17-19-7-10(8-20-17)15(28)24-29)9-11-21-12-13(26(11)2)22-16(18)23-14(12)27-3-5-30-6-4-27/h7-8,29H,3-6,9H2,1-2H3,(H,24,28)
InChIKeyFLPNJGZGZRYFNK-UHFFFAOYSA-N
MW433.86 g/mol
LogP0.40
Rot. Bonds5

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

2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648574) has the molecular formula C17H20ClN9O3 and a molecular weight of 433.86 g/mol. Its IUPAC name is 2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648574
Molecular FormulaC17H20ClN9O3
Molecular Weight433.86 g/mol
Exact Mass433.14
IUPAC Name2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(Cl)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C17H20ClN9O3/c1-25(17-19-7-10(8-20-17)15(28)24-29)9-11-21-12-13(26(11)2)22-16(18)23-14(12)27-3-5-30-6-4-27/h7-8,29H,3-6,9H2,1-2H3,(H,24,28)
InChIKeyFLPNJGZGZRYFNK-UHFFFAOYSA-N
XLogP0.40
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.86
LogP ≤ 50.40
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-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648574) is 2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1nc2c(N3CCOCC3)nc(Cl)nc2n1C)c1ncc(C(=O)NO)cn1.
What is the InChIKey of 2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is FLPNJGZGZRYFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN9O3/c1-25(17-19-7-10(8-20-17)15(28)24-29)9-11-21-12-13(26(11)2)22-16(18)23-14(12)27-3-5-30-6-4-27/h7-8,29H,3-6,9H2,1-2H3,(H,24,28).
What are the key properties of 2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 433.86 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).