N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide

C21H23N11O3 — CID 122648576

IUPACN-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3cncnc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C21H23N11O3/c1-30(21-24-9-14(10-25-21)20(33)29-34)11-15-26-16-18(31(15)2)27-17(13-7-22-12-23-8-13)28-19(16)32-3-5-35-6-4-32/h7-10,12,34H,3-6,11H2,1-2H3,(H,29,33)
InChIKeyYDADZTFICPFSQK-UHFFFAOYSA-N
MW477.49 g/mol
LogP0.20
Rot. Bonds6

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

N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide (PubChem CID 122648576) has the molecular formula C21H23N11O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
PubChem CID122648576
Molecular FormulaC21H23N11O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC NameN-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3cncnc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C21H23N11O3/c1-30(21-24-9-14(10-25-21)20(33)29-34)11-15-26-16-18(31(15)2)27-17(13-7-22-12-23-8-13)28-19(16)32-3-5-35-6-4-32/h7-10,12,34H,3-6,11H2,1-2H3,(H,29,33)
InChIKeyYDADZTFICPFSQK-UHFFFAOYSA-N
XLogP0.20
TPSA160.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 50.20
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 N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide (CID 122648576) is N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide is CN(Cc1nc2c(N3CCOCC3)nc(-c3cncnc3)nc2n1C)c1ncc(C(=O)NO)cn1.
What is the InChIKey of N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide?
The InChIKey is YDADZTFICPFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N11O3/c1-30(21-24-9-14(10-25-21)20(33)29-34)11-15-26-16-18(31(15)2)27-17(13-7-22-12-23-8-13)28-19(16)32-3-5-35-6-4-32/h7-10,12,34H,3-6,11H2,1-2H3,(H,29,33).
What are the key properties of N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide?
N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyrimidin-5-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122648576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).