N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide

C29H36F3N7O2 — CID 163623054

IUPACN-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide
SMILESCC(C)Nc1ncnc(NC(=O)C2CCCC2)c1C(C)(N)c1ccc(NC(O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H36F3N7O2/c1-17(2)36-24-23(25(35-16-34-24)39-26(40)18-7-4-5-8-18)28(3,33)19-11-13-21(14-12-19)37-27(41)38-22-10-6-9-20(15-22)29(30,31)32/h6,9-18,27,37-38,41H,4-5,7-8,33H2,1-3H3,(H2,34,35,36,39,40)
InChIKeyHPUOFSYRKVQHAF-UHFFFAOYSA-N
MW571.65 g/mol
LogP5.47
Rot. Bonds10

About N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide

N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide (PubChem CID 163623054) has the molecular formula C29H36F3N7O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide
PubChem CID163623054
Molecular FormulaC29H36F3N7O2
Molecular Weight571.65 g/mol
Exact Mass571.29
IUPAC NameN-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide
SMILESCC(C)Nc1ncnc(NC(=O)C2CCCC2)c1C(C)(N)c1ccc(NC(O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H36F3N7O2/c1-17(2)36-24-23(25(35-16-34-24)39-26(40)18-7-4-5-8-18)28(3,33)19-11-13-21(14-12-19)37-27(41)38-22-10-6-9-20(15-22)29(30,31)32/h6,9-18,27,37-38,41H,4-5,7-8,33H2,1-3H3,(H2,34,35,36,39,40)
InChIKeyHPUOFSYRKVQHAF-UHFFFAOYSA-N
XLogP5.47
TPSA137.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
3-(cyclopentanecarbonylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3978789
1-N-(2-methylpropyl)-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 109145347
3,3-difluoro-N-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 155823176
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate
CID 42900734
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
CID 110860856
N-[3-(propan-2-ylamino)phenyl]cyclopropanecarboxamide
CID 28620650
N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cycloheptanecarboxamide
CID 56593317
2-(cyclohexanecarbonylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1313916
N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexanecarboxamide
CID 112764056
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide?
The IUPAC name of N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide (CID 163623054) is N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide is CC(C)Nc1ncnc(NC(=O)C2CCCC2)c1C(C)(N)c1ccc(NC(O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide?
The InChIKey is HPUOFSYRKVQHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O2/c1-17(2)36-24-23(25(35-16-34-24)39-26(40)18-7-4-5-8-18)28(3,33)19-11-13-21(14-12-19)37-27(41)38-22-10-6-9-20(15-22)29(30,31)32/h6,9-18,27,37-38,41H,4-5,7-8,33H2,1-3H3,(H2,34,35,36,39,40).
What are the key properties of N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide?
N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide has a molecular weight of 571.65 g/mol, XLogP of 5.47, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide is sourced from PubChem (CID 163623054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).