(3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid

C27H30F5N7O3S — CID 130234281

IUPAC(3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid
SMILESCOC[C@@H]1CN(C(=O)O)CCN1c1ncnc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)c1F
InChIInChI=1S/C27H30F5N7O3S/c1-15-4-3-5-37(15)12-20-22(16-8-17(27(30,31)32)10-18(28)9-16)35-25(43-20)36-23-21(29)24(34-14-33-23)39-7-6-38(26(40)41)11-19(39)13-42-2/h8-10,14-15,19H,3-7,11-13H2,1-2H3,(H,40,41)(H,33,34,35,36)/t15-,19+/m1/s1
InChIKeyVZEAPICEBFDJNM-BEFAXECRSA-N
MW627.64 g/mol
LogP5.44
Rot. Bonds8

About (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid

(3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid (PubChem CID 130234281) has the molecular formula C27H30F5N7O3S and a molecular weight of 627.64 g/mol. Its IUPAC name is (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid
PubChem CID130234281
Molecular FormulaC27H30F5N7O3S
Molecular Weight627.64 g/mol
Exact Mass627.21
IUPAC Name(3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid
SMILESCOC[C@@H]1CN(C(=O)O)CCN1c1ncnc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)c1F
InChIInChI=1S/C27H30F5N7O3S/c1-15-4-3-5-37(15)12-20-22(16-8-17(27(30,31)32)10-18(28)9-16)35-25(43-20)36-23-21(29)24(34-14-33-23)39-7-6-38(26(40)41)11-19(39)13-42-2/h8-10,14-15,19H,3-7,11-13H2,1-2H3,(H,40,41)(H,33,34,35,36)/t15-,19+/m1/s1
InChIKeyVZEAPICEBFDJNM-BEFAXECRSA-N
XLogP5.44
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451956
(4R)-3-[5-fluoro-2-[1-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451958
4-[(1S)-1-hydroxyethyl]-3-[2-[1-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 131635595
3-[5-fluoro-2-[1-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 131635596
3-[[5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-1,3-oxazolidin-2-one
CID 67431959
1-[5-[4-(2-Aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]cyclohexa-1,3-dien-1-yl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68351433
1-[5-[4-(2-Aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68351548
1-[5-[4-(2-Aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-3-(4-fluorophenyl)imidazolidin-2-one
CID 68351549
1-[5-[4-(2-Aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-6-fluorocyclohexa-1,3-dien-1-yl]-3-(4-fluorophenyl)imidazolidin-2-one
CID 68351783
1-[5-[4-(2-Aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-6-fluorocyclohexa-1,3-dien-1-yl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68351789
Tert-butyl 4-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 69580108
Ethyl 4-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 69580645

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid (CID 130234281) is (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid is COC[C@@H]1CN(C(=O)O)CCN1c1ncnc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)c1F.
What is the InChIKey of (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid?
The InChIKey is VZEAPICEBFDJNM-BEFAXECRSA-N. The full InChI is InChI=1S/C27H30F5N7O3S/c1-15-4-3-5-37(15)12-20-22(16-8-17(27(30,31)32)10-18(28)9-16)35-25(43-20)36-23-21(29)24(34-14-33-23)39-7-6-38(26(40)41)11-19(39)13-42-2/h8-10,14-15,19H,3-7,11-13H2,1-2H3,(H,40,41)(H,33,34,35,36)/t15-,19+/m1/s1.
What are the key properties of (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid?
(3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid has a molecular weight of 627.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-3-(methoxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 130234281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).