2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide

C27H33N11O3 — CID 149112362

IUPAC2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide
SMILES[H]/N=C/c1cc(-c2nc(N3CCOCC3)c3nc(CN(CCCC)c4ncc(C(=O)NO)cn4)n(C)c3n2)ccc1N
InChIInChI=1S/C27H33N11O3/c1-3-4-7-38(27-30-14-19(15-31-27)26(39)35-40)16-21-32-22-24(36(21)2)33-23(17-5-6-20(29)18(12-17)13-28)34-25(22)37-8-10-41-11-9-37/h5-6,12-15,28,40H,3-4,7-11,16,29H2,1-2H3,(H,35,39)/b28-13+
InChIKeyQXMXDNSPZCAVKQ-XODNFHPESA-N
MW559.64 g/mol
LogP2.16
Rot. Bonds10

About 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 149112362) has the molecular formula C27H33N11O3 and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID149112362
Molecular FormulaC27H33N11O3
Molecular Weight559.64 g/mol
Exact Mass559.28
IUPAC Name2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide
SMILES[H]/N=C/c1cc(-c2nc(N3CCOCC3)c3nc(CN(CCCC)c4ncc(C(=O)NO)cn4)n(C)c3n2)ccc1N
InChIInChI=1S/C27H33N11O3/c1-3-4-7-38(27-30-14-19(15-31-27)26(39)35-40)16-21-32-22-24(36(21)2)33-23(17-5-6-20(29)18(12-17)13-28)34-25(22)37-8-10-41-11-9-37/h5-6,12-15,28,40H,3-4,7-11,16,29H2,1-2H3,(H,35,39)/b28-13+
InChIKeyQXMXDNSPZCAVKQ-XODNFHPESA-N
XLogP2.16
TPSA184.29 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide (CID 149112362) is 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide is [H]/N=C/c1cc(-c2nc(N3CCOCC3)c3nc(CN(CCCC)c4ncc(C(=O)NO)cn4)n(C)c3n2)ccc1N.
What is the InChIKey of 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is QXMXDNSPZCAVKQ-XODNFHPESA-N. The full InChI is InChI=1S/C27H33N11O3/c1-3-4-7-38(27-30-14-19(15-31-27)26(39)35-40)16-21-32-22-24(36(21)2)33-23(17-5-6-20(29)18(12-17)13-28)34-25(22)37-8-10-41-11-9-37/h5-6,12-15,28,40H,3-4,7-11,16,29H2,1-2H3,(H,35,39)/b28-13+.
What are the key properties of 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 149112362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).