N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide

C26H31N9O4 — CID 122648364

IUPACN-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cc1
InChIInChI=1S/C26H31N9O4/c1-16(2)35-20(15-33(3)26-27-13-18(14-28-26)25(36)32-37)29-21-23(34-9-11-39-12-10-34)30-22(31-24(21)35)17-5-7-19(38-4)8-6-17/h5-8,13-14,16,37H,9-12,15H2,1-4H3,(H,32,36)
InChIKeyPYWFANCSAVFFLU-UHFFFAOYSA-N
MW533.59 g/mol
LogP2.46
Rot. Bonds8

About N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide

N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 122648364) has the molecular formula C26H31N9O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
PubChem CID122648364
Molecular FormulaC26H31N9O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC NameN-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cc1
InChIInChI=1S/C26H31N9O4/c1-16(2)35-20(15-33(3)26-27-13-18(14-28-26)25(36)32-37)29-21-23(34-9-11-39-12-10-34)30-22(31-24(21)35)17-5-7-19(38-4)8-6-17/h5-8,13-14,16,37H,9-12,15H2,1-4H3,(H,32,36)
InChIKeyPYWFANCSAVFFLU-UHFFFAOYSA-N
XLogP2.46
TPSA143.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide (CID 122648364) is N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide is COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cc1.
What is the InChIKey of N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?
The InChIKey is PYWFANCSAVFFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4/c1-16(2)35-20(15-33(3)26-27-13-18(14-28-26)25(36)32-37)29-21-23(34-9-11-39-12-10-34)30-22(31-24(21)35)17-5-7-19(38-4)8-6-17/h5-8,13-14,16,37H,9-12,15H2,1-4H3,(H,32,36).
What are the key properties of N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?
N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122648364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).