3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol

C59H59F9N16O4S3 — CID 161235103

IUPAC3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESOC[C@@H]1CCCN1Cc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1.Oc1cc(Nc2nccc(-c3nc(CN4CCNCC4)cs3)n2)cc(C(F)(F)F)c1.Oc1cc(Nc2nccc(-c3ncc(CN4CCCCC4)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2S.C20H20F3N5OS.C19H19F3N6OS/c21-20(22,23)12-6-13(8-15(30)7-12)26-19-24-4-3-17(27-19)18-25-9-16(31-18)10-28-5-1-2-14(28)11-29;21-20(22,23)13-8-14(10-15(29)9-13)26-19-24-5-4-17(27-19)18-25-11-16(30-18)12-28-6-2-1-3-7-28;20-19(21,22)12-7-13(9-15(29)8-12)26-18-24-2-1-16(27-18)17-25-14(11-30-17)10-28-5-3-23-4-6-28/h3-4,6-9,14,29-30H,1-2,5,10-11H2,(H,24,26,27);4-5,8-11,29H,1-3,6-7,12H2,(H,24,26,27);1-2,7-9,11,23,29H,3-6,10H2,(H,24,26,27)/t14-;;/m0../s1
InChIKeyUZGKVYHQHMURLD-UTLKBRERSA-N
MW1323.41 g/mol
LogP12.55
Rot. Bonds16

About 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol

3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (PubChem CID 161235103) has the molecular formula C59H59F9N16O4S3 and a molecular weight of 1323.41 g/mol. Its IUPAC name is 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
PubChem CID161235103
Molecular FormulaC59H59F9N16O4S3
Molecular Weight1323.41 g/mol
Exact Mass1322.39
IUPAC Name3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESOC[C@@H]1CCCN1Cc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1.Oc1cc(Nc2nccc(-c3nc(CN4CCNCC4)cs3)n2)cc(C(F)(F)F)c1.Oc1cc(Nc2nccc(-c3ncc(CN4CCCCC4)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2S.C20H20F3N5OS.C19H19F3N6OS/c21-20(22,23)12-6-13(8-15(30)7-12)26-19-24-4-3-17(27-19)18-25-9-16(31-18)10-28-5-1-2-14(28)11-29;21-20(22,23)13-8-14(10-15(29)9-13)26-19-24-5-4-17(27-19)18-25-11-16(30-18)12-28-6-2-1-3-7-28;20-19(21,22)12-7-13(9-15(29)8-12)26-18-24-2-1-16(27-18)17-25-14(11-30-17)10-28-5-3-23-4-6-28/h3-4,6-9,14,29-30H,1-2,5,10-11H2,(H,24,26,27);4-5,8-11,29H,1-3,6-7,12H2,(H,24,26,27);1-2,7-9,11,23,29H,3-6,10H2,(H,24,26,27)/t14-;;/m0../s1
InChIKeyUZGKVYHQHMURLD-UTLKBRERSA-N
XLogP12.55
TPSA254.77 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001323.41
LogP ≤ 512.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (CID 161235103) is 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is OC[C@@H]1CCCN1Cc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1.Oc1cc(Nc2nccc(-c3nc(CN4CCNCC4)cs3)n2)cc(C(F)(F)F)c1.Oc1cc(Nc2nccc(-c3ncc(CN4CCCCC4)s3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The InChIKey is UZGKVYHQHMURLD-UTLKBRERSA-N. The full InChI is InChI=1S/C20H20F3N5O2S.C20H20F3N5OS.C19H19F3N6OS/c21-20(22,23)12-6-13(8-15(30)7-12)26-19-24-4-3-17(27-19)18-25-9-16(31-18)10-28-5-1-2-14(28)11-29;21-20(22,23)13-8-14(10-15(29)9-13)26-19-24-5-4-17(27-19)18-25-11-16(30-18)12-28-6-2-1-3-7-28;20-19(21,22)12-7-13(9-15(29)8-12)26-18-24-2-1-16(27-18)17-25-14(11-30-17)10-28-5-3-23-4-6-28/h3-4,6-9,14,29-30H,1-2,5,10-11H2,(H,24,26,27);4-5,8-11,29H,1-3,6-7,12H2,(H,24,26,27);1-2,7-9,11,23,29H,3-6,10H2,(H,24,26,27)/t14-;;/m0../s1.
What are the key properties of 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol has a molecular weight of 1323.41 g/mol, XLogP of 12.55, 16 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 161235103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).