2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid

C20H20F3N5O2S — CID 138805636

IUPAC2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccnc(NCCCC(N)C(=O)O)n1
InChIInChI=1S/C20H20F3N5O2S/c1-11-16(31-17(27-11)12-4-6-13(7-5-12)20(21,22)23)15-8-10-26-19(28-15)25-9-2-3-14(24)18(29)30/h4-8,10,14H,2-3,9,24H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyHQIAVDQFBOHJFW-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.20
Rot. Bonds8

About 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid

2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid (PubChem CID 138805636) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid
PubChem CID138805636
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccnc(NCCCC(N)C(=O)O)n1
InChIInChI=1S/C20H20F3N5O2S/c1-11-16(31-17(27-11)12-4-6-13(7-5-12)20(21,22)23)15-8-10-26-19(28-15)25-9-2-3-14(24)18(29)30/h4-8,10,14H,2-3,9,24H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyHQIAVDQFBOHJFW-UHFFFAOYSA-N
XLogP4.20
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid
CID 58742227
N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine
CID 155982404
(2R)-2-amino-5-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]pentanoic acid
CID 40566637
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
4-methyl-N-pyrimidin-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 29368838
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 104683281
2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-ol
CID 170892960
ethane;1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-1-ol
CID 143433872
N-(3,4-difluorophenyl)-4-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 10091163
2-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]phenoxy]-1-morpholin-4-ylethanone
CID 72947523
1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate
CID 21051239
5-fluoro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58742235

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid?
The IUPAC name of 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid (CID 138805636) is 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid.
What is the SMILES notation for 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid?
The canonical SMILES for 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccnc(NCCCC(N)C(=O)O)n1.
What is the InChIKey of 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid?
The InChIKey is HQIAVDQFBOHJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-11-16(31-17(27-11)12-4-6-13(7-5-12)20(21,22)23)15-8-10-26-19(28-15)25-9-2-3-14(24)18(29)30/h4-8,10,14H,2-3,9,24H2,1H3,(H,29,30)(H,25,26,28).
What are the key properties of 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid?
2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid has a molecular weight of 451.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid is sourced from PubChem (CID 138805636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).