2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

C22H20F3N9O4S — CID 139269517

IUPAC2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1nc(CN2C(=O)C3C(N=CN3CC(=O)Nc3csc(-c4cnc(C)c(C(F)(F)F)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C22H20F3N9O4S/c1-10-13(22(23,24)25)4-12(5-26-10)19-30-15(8-39-19)29-16(35)7-33-9-27-18-17(33)20(36)34(21(37)32(18)3)6-14-28-11(2)38-31-14/h4-5,8-9,17-18H,6-7H2,1-3H3,(H,29,35)
InChIKeyBTTBCUXNIKDUAN-UHFFFAOYSA-N
MW563.52 g/mol
LogP2.30
Rot. Bonds6

About 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 139269517) has the molecular formula C22H20F3N9O4S and a molecular weight of 563.52 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
PubChem CID139269517
Molecular FormulaC22H20F3N9O4S
Molecular Weight563.52 g/mol
Exact Mass563.13
IUPAC Name2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1nc(CN2C(=O)C3C(N=CN3CC(=O)Nc3csc(-c4cnc(C)c(C(F)(F)F)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C22H20F3N9O4S/c1-10-13(22(23,24)25)4-12(5-26-10)19-30-15(8-39-19)29-16(35)7-33-9-27-18-17(33)20(36)34(21(37)32(18)3)6-14-28-11(2)38-31-14/h4-5,8-9,17-18H,6-7H2,1-3H3,(H,29,35)
InChIKeyBTTBCUXNIKDUAN-UHFFFAOYSA-N
XLogP2.30
TPSA150.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 139269517) is 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is Cc1nc(CN2C(=O)C3C(N=CN3CC(=O)Nc3csc(-c4cnc(C)c(C(F)(F)F)c4)n3)N(C)C2=O)no1.
What is the InChIKey of 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is BTTBCUXNIKDUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N9O4S/c1-10-13(22(23,24)25)4-12(5-26-10)19-30-15(8-39-19)29-16(35)7-33-9-27-18-17(33)20(36)34(21(37)32(18)3)6-14-28-11(2)38-31-14/h4-5,8-9,17-18H,6-7H2,1-3H3,(H,29,35).
What are the key properties of 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 563.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139269517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).