2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one

C43H40F6N16OS2 — CID 151381179

IUPAC2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ncncc3[nH]2)CCN1C(Cc1cccnc1)C(=O)C(Cc1cccnc1)N1CCN(c2sc(C(F)(F)F)nc2-c2nc3ncncc3[nH]2)C[C@H]1C
InChIInChI=1S/C43H40F6N16OS2/c1-23-19-62(38-31(58-40(67-38)42(44,45)46)36-56-27-17-52-21-54-34(27)60-36)9-11-64(23)29(13-25-5-3-7-50-15-25)33(66)30(14-26-6-4-8-51-16-26)65-12-10-63(20-24(65)2)39-32(59-41(68-39)43(47,48)49)37-57-28-18-53-22-55-35(28)61-37/h3-8,15-18,21-24,29-30H,9-14,19-20H2,1-2H3,(H,52,54,56,60)(H,53,55,57,61)/t23-,24-,29?,30?/m1/s1
InChIKeyOSLDUYHZNFOFHN-YTRHQRTHSA-N
MW975.03 g/mol
LogP6.61
Rot. Bonds12

About 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one

2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one (PubChem CID 151381179) has the molecular formula C43H40F6N16OS2 and a molecular weight of 975.03 g/mol. Its IUPAC name is 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one.

Molecular Properties

Compound Name2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one
PubChem CID151381179
Molecular FormulaC43H40F6N16OS2
Molecular Weight975.03 g/mol
Exact Mass974.29
IUPAC Name2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ncncc3[nH]2)CCN1C(Cc1cccnc1)C(=O)C(Cc1cccnc1)N1CCN(c2sc(C(F)(F)F)nc2-c2nc3ncncc3[nH]2)C[C@H]1C
InChIInChI=1S/C43H40F6N16OS2/c1-23-19-62(38-31(58-40(67-38)42(44,45)46)36-56-27-17-52-21-54-34(27)60-36)9-11-64(23)29(13-25-5-3-7-50-15-25)33(66)30(14-26-6-4-8-51-16-26)65-12-10-63(20-24(65)2)39-32(59-41(68-39)43(47,48)49)37-57-28-18-53-22-55-35(28)61-37/h3-8,15-18,21-24,29-30H,9-14,19-20H2,1-2H3,(H,52,54,56,60)(H,53,55,57,61)/t23-,24-,29?,30?/m1/s1
InChIKeyOSLDUYHZNFOFHN-YTRHQRTHSA-N
XLogP6.61
TPSA190.51 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.03
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one?
The IUPAC name of 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one (CID 151381179) is 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one.
What is the SMILES notation for 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one?
The canonical SMILES for 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one is C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ncncc3[nH]2)CCN1C(Cc1cccnc1)C(=O)C(Cc1cccnc1)N1CCN(c2sc(C(F)(F)F)nc2-c2nc3ncncc3[nH]2)C[C@H]1C.
What is the InChIKey of 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one?
The InChIKey is OSLDUYHZNFOFHN-YTRHQRTHSA-N. The full InChI is InChI=1S/C43H40F6N16OS2/c1-23-19-62(38-31(58-40(67-38)42(44,45)46)36-56-27-17-52-21-54-34(27)60-36)9-11-64(23)29(13-25-5-3-7-50-15-25)33(66)30(14-26-6-4-8-51-16-26)65-12-10-63(20-24(65)2)39-32(59-41(68-39)43(47,48)49)37-57-28-18-53-22-55-35(28)61-37/h3-8,15-18,21-24,29-30H,9-14,19-20H2,1-2H3,(H,52,54,56,60)(H,53,55,57,61)/t23-,24-,29?,30?/m1/s1.
What are the key properties of 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one?
2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one has a molecular weight of 975.03 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2R)-2-methyl-4-[4-(7H-purin-8-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-1,5-dipyridin-3-ylpentan-3-one is sourced from PubChem (CID 151381179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).