[4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C26H25F3N8O3S — CID 67309435

IUPAC[4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C26H25F3N8O3S/c27-26(28,29)40-19-4-2-1-3-17(19)24(38)36-7-5-16(6-8-36)23-34-18(13-41-23)25(39)37-11-9-35(10-12-37)22-20-21(31-14-30-20)32-15-33-22/h1-4,13-16H,5-12H2,(H,30,31,32,33)
InChIKeyRMSWOBFCYMRPDM-UHFFFAOYSA-N
MW586.60 g/mol
LogP3.69
Rot. Bonds5

About [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 67309435) has the molecular formula C26H25F3N8O3S and a molecular weight of 586.60 g/mol. Its IUPAC name is [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID67309435
Molecular FormulaC26H25F3N8O3S
Molecular Weight586.60 g/mol
Exact Mass586.17
IUPAC Name[4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C26H25F3N8O3S/c27-26(28,29)40-19-4-2-1-3-17(19)24(38)36-7-5-16(6-8-36)23-34-18(13-41-23)25(39)37-11-9-35(10-12-37)22-20-21(31-14-30-20)32-15-33-22/h1-4,13-16H,5-12H2,(H,30,31,32,33)
InChIKeyRMSWOBFCYMRPDM-UHFFFAOYSA-N
XLogP3.69
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 67309435) is [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is RMSWOBFCYMRPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3S/c27-26(28,29)40-19-4-2-1-3-17(19)24(38)36-7-5-16(6-8-36)23-34-18(13-41-23)25(39)37-11-9-35(10-12-37)22-20-21(31-14-30-20)32-15-33-22/h1-4,13-16H,5-12H2,(H,30,31,32,33).
What are the key properties of [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 586.60 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(7H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 67309435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).