2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C24H32N12O3 — CID 122648342

IUPAC2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(C)CCn1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIInChI=1S/C24H32N12O3/c1-32(2)5-6-36-14-17(13-27-36)20-29-21-19(22(30-20)35-7-9-39-10-8-35)28-18(34(21)4)15-33(3)24-25-11-16(12-26-24)23(37)31-38/h11-14,38H,5-10,15H2,1-4H3,(H,31,37)
InChIKeyGAOUSKOEJQWNGF-UHFFFAOYSA-N
MW536.60 g/mol
LogP0.17
Rot. Bonds9

About 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648342) has the molecular formula C24H32N12O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648342
Molecular FormulaC24H32N12O3
Molecular Weight536.60 g/mol
Exact Mass536.27
IUPAC Name2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(C)CCn1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIInChI=1S/C24H32N12O3/c1-32(2)5-6-36-14-17(13-27-36)20-29-21-19(22(30-20)35-7-9-39-10-8-35)28-18(34(21)4)15-33(3)24-25-11-16(12-26-24)23(37)31-38/h11-14,38H,5-10,15H2,1-4H3,(H,31,37)
InChIKeyGAOUSKOEJQWNGF-UHFFFAOYSA-N
XLogP0.17
TPSA155.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648342) is 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(C)CCn1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1.
What is the InChIKey of 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is GAOUSKOEJQWNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N12O3/c1-32(2)5-6-36-14-17(13-27-36)20-29-21-19(22(30-20)35-7-9-39-10-8-35)28-18(34(21)4)15-33(3)24-25-11-16(12-26-24)23(37)31-38/h11-14,38H,5-10,15H2,1-4H3,(H,31,37).
What are the key properties of 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).