2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C27H32N10O4 — CID 122648646

IUPAC2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-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)cn1
InChIInChI=1S/C27H32N10O4/c1-35(27-29-14-18(15-30-27)26(38)34-39)16-20-31-22-24(36-9-11-41-12-10-36)32-23(17-7-8-21(40-2)28-13-17)33-25(22)37(20)19-5-3-4-6-19/h7-8,13-15,19,39H,3-6,9-12,16H2,1-2H3,(H,34,38)
InChIKeyJQQZLJTUVRLOKB-UHFFFAOYSA-N
MW560.62 g/mol
LogP2.39
Rot. Bonds8

About 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648646) has the molecular formula C27H32N10O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648646
Molecular FormulaC27H32N10O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Name2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-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)cn1
InChIInChI=1S/C27H32N10O4/c1-35(27-29-14-18(15-30-27)26(38)34-39)16-20-31-22-24(36-9-11-41-12-10-36)32-23(17-7-8-21(40-2)28-13-17)33-25(22)37(20)19-5-3-4-6-19/h7-8,13-15,19,39H,3-6,9-12,16H2,1-2H3,(H,34,38)
InChIKeyJQQZLJTUVRLOKB-UHFFFAOYSA-N
XLogP2.39
TPSA156.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 52.39
H-Bond Donors ≤ 52
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-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648646) is 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-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)cn1.
What is the InChIKey of 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is JQQZLJTUVRLOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O4/c1-35(27-29-14-18(15-30-27)26(38)34-39)16-20-31-22-24(36-9-11-41-12-10-36)32-23(17-7-8-21(40-2)28-13-17)33-25(22)37(20)19-5-3-4-6-19/h7-8,13-15,19,39H,3-6,9-12,16H2,1-2H3,(H,34,38).
What are the key properties of 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).