2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate

C21H20ClF3N6O2 — CID 19149588

IUPAC2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1
InChIInChI=1S/C21H20ClF3N6O2/c1-11(2)9-33-20(32)12-3-5-14(6-4-12)30-18-16(26)19(29-10-28-18)31-17-15(22)7-13(8-27-17)21(23,24)25/h3-8,10-11H,9,26H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyIOAKJFXZKRSUBM-UHFFFAOYSA-N
MW480.88 g/mol
LogP5.43
Rot. Bonds7

About 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19149588) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
PubChem CID19149588
Molecular FormulaC21H20ClF3N6O2
Molecular Weight480.88 g/mol
Exact Mass480.13
IUPAC Name2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1
InChIInChI=1S/C21H20ClF3N6O2/c1-11(2)9-33-20(32)12-3-5-14(6-4-12)30-18-16(26)19(29-10-28-18)31-17-15(22)7-13(8-27-17)21(23,24)25/h3-8,10-11H,9,26H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyIOAKJFXZKRSUBM-UHFFFAOYSA-N
XLogP5.43
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19149560
2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 19143174
6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine
CID 19153003
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545293
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate (CID 19149588) is 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1.
What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is IOAKJFXZKRSUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-11(2)9-33-20(32)12-3-5-14(6-4-12)30-18-16(26)19(29-10-28-18)31-17-15(22)7-13(8-27-17)21(23,24)25/h3-8,10-11H,9,26H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 480.88 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19149588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).