2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C25H23F6N9O3 — CID 122648568

IUPAC2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C25H23F6N9O3/c1-38(23-32-10-14(11-33-23)22(41)37-42)12-17-34-18-20(39(17)2)35-19(36-21(18)40-3-5-43-6-4-40)13-7-15(24(26,27)28)9-16(8-13)25(29,30)31/h7-11,42H,3-6,12H2,1-2H3,(H,37,41)
InChIKeyQHYVUXHAPSTTDP-UHFFFAOYSA-N
MW611.51 g/mol
LogP3.45
Rot. Bonds6

About 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648568) has the molecular formula C25H23F6N9O3 and a molecular weight of 611.51 g/mol. Its IUPAC name is 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648568
Molecular FormulaC25H23F6N9O3
Molecular Weight611.51 g/mol
Exact Mass611.18
IUPAC Name2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIInChI=1S/C25H23F6N9O3/c1-38(23-32-10-14(11-33-23)22(41)37-42)12-17-34-18-20(39(17)2)35-19(36-21(18)40-3-5-43-6-4-40)13-7-15(24(26,27)28)9-16(8-13)25(29,30)31/h7-11,42H,3-6,12H2,1-2H3,(H,37,41)
InChIKeyQHYVUXHAPSTTDP-UHFFFAOYSA-N
XLogP3.45
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 53.45
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
3-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374540
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
6-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
CID 118374524

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648568) is 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1nc2c(N3CCOCC3)nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2n1C)c1ncc(C(=O)NO)cn1.
What is the InChIKey of 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is QHYVUXHAPSTTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N9O3/c1-38(23-32-10-14(11-33-23)22(41)37-42)12-17-34-18-20(39(17)2)35-19(36-21(18)40-3-5-43-6-4-40)13-7-15(24(26,27)28)9-16(8-13)25(29,30)31/h7-11,42H,3-6,12H2,1-2H3,(H,37,41).
What are the key properties of 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 611.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-bis(trifluoromethyl)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).