[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol

C24H28F3N5O2S — CID 58974795

IUPAC[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
SMILESCc1nc(-c2ccnc(Nc3cc(OCCCN4CCC[C@H]4CO)cc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C24H28F3N5O2S/c1-15-16(2)35-22(29-15)21-6-7-28-23(31-21)30-18-11-17(24(25,26)27)12-20(13-18)34-10-4-9-32-8-3-5-19(32)14-33/h6-7,11-13,19,33H,3-5,8-10,14H2,1-2H3,(H,28,30,31)/t19-/m0/s1
InChIKeyQWFLTJQJHOJQJS-IBGZPJMESA-N
MW507.58 g/mol
LogP5.20
Rot. Bonds9

About [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol (PubChem CID 58974795) has the molecular formula C24H28F3N5O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
PubChem CID58974795
Molecular FormulaC24H28F3N5O2S
Molecular Weight507.58 g/mol
Exact Mass507.19
IUPAC Name[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
SMILESCc1nc(-c2ccnc(Nc3cc(OCCCN4CCC[C@H]4CO)cc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C24H28F3N5O2S/c1-15-16(2)35-22(29-15)21-6-7-28-23(31-21)30-18-11-17(24(25,26)27)12-20(13-18)34-10-4-9-32-8-3-5-19(32)14-33/h6-7,11-13,19,33H,3-5,8-10,14H2,1-2H3,(H,28,30,31)/t19-/m0/s1
InChIKeyQWFLTJQJHOJQJS-IBGZPJMESA-N
XLogP5.20
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol (CID 58974795) is [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol is Cc1nc(-c2ccnc(Nc3cc(OCCCN4CCC[C@H]4CO)cc(C(F)(F)F)c3)n2)sc1C.
What is the InChIKey of [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The InChIKey is QWFLTJQJHOJQJS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F3N5O2S/c1-15-16(2)35-22(29-15)21-6-7-28-23(31-21)30-18-11-17(24(25,26)27)12-20(13-18)34-10-4-9-32-8-3-5-19(32)14-33/h6-7,11-13,19,33H,3-5,8-10,14H2,1-2H3,(H,28,30,31)/t19-/m0/s1.
What are the key properties of [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 507.58 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 58974795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).