N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide

C24H24F3N9O3 — CID 122648553

IUPACN-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(F)(F)F)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C24H24F3N9O3/c1-34(23-28-11-15(12-29-23)22(37)33-38)13-17-30-18-20(35(17)2)31-19(32-21(18)36-7-9-39-10-8-36)14-3-5-16(6-4-14)24(25,26)27/h3-6,11-12,38H,7-10,13H2,1-2H3,(H,33,37)
InChIKeyBRNKRTPTUZOCPU-UHFFFAOYSA-N
MW543.51 g/mol
LogP2.43
Rot. Bonds6

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

N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide (PubChem CID 122648553) has the molecular formula C24H24F3N9O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide
PubChem CID122648553
Molecular FormulaC24H24F3N9O3
Molecular Weight543.51 g/mol
Exact Mass543.20
IUPAC NameN-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(F)(F)F)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C24H24F3N9O3/c1-34(23-28-11-15(12-29-23)22(37)33-38)13-17-30-18-20(35(17)2)31-19(32-21(18)36-7-9-39-10-8-36)14-3-5-16(6-4-14)24(25,26)27/h3-6,11-12,38H,7-10,13H2,1-2H3,(H,33,37)
InChIKeyBRNKRTPTUZOCPU-UHFFFAOYSA-N
XLogP2.43
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Related Compounds

7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366956
4-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374541
N-hydroxy-2-[[2-(3-hydroxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648346
Purinostat
CID 122648367
N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
CID 122648403
2-[[2-[4-(dimethylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648555
N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylsulfonylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
CID 122648559
N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
CID 122648565
N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-4-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
CID 122648649
7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366970
6-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
CID 118366992
5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide
CID 118374505

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide (CID 122648553) is N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide is CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(C(F)(F)F)cc3)nc2n1C)c1ncc(C(=O)NO)cn1.
What is the InChIKey of N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The InChIKey is BRNKRTPTUZOCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O3/c1-34(23-28-11-15(12-29-23)22(37)33-38)13-17-30-18-20(35(17)2)31-19(32-21(18)36-7-9-39-10-8-36)14-3-5-16(6-4-14)24(25,26)27/h3-6,11-12,38H,7-10,13H2,1-2H3,(H,33,37).
What are the key properties of N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122648553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).