N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide

C24H22F2N8O4S — CID 130464505

IUPACN-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H22F2N8O4S/c1-12-5-14(7-27-19(12)24(3,25)26)21-30-16(10-39-21)29-17(35)9-33-11-28-20-18(33)22(36)34(23(37)32(20)4)8-15-6-13(2)38-31-15/h5-7,10-11H,8-9H2,1-4H3,(H,29,35)
InChIKeyXWURHWXIYUBIQH-UHFFFAOYSA-N
MW556.56 g/mol
LogP2.82
Rot. Bonds7

About N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide

N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide (PubChem CID 130464505) has the molecular formula C24H22F2N8O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
PubChem CID130464505
Molecular FormulaC24H22F2N8O4S
Molecular Weight556.56 g/mol
Exact Mass556.15
IUPAC NameN-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H22F2N8O4S/c1-12-5-14(7-27-19(12)24(3,25)26)21-30-16(10-39-21)29-17(35)9-33-11-28-20-18(33)22(36)34(23(37)32(20)4)8-15-6-13(2)38-31-15/h5-7,10-11H,8-9H2,1-4H3,(H,29,35)
InChIKeyXWURHWXIYUBIQH-UHFFFAOYSA-N
XLogP2.82
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide?
The IUPAC name of N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide (CID 130464505) is N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide.
What is the SMILES notation for N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide?
The canonical SMILES for N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide is Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)no1.
What is the InChIKey of N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide?
The InChIKey is XWURHWXIYUBIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8O4S/c1-12-5-14(7-27-19(12)24(3,25)26)21-30-16(10-39-21)29-17(35)9-33-11-28-20-18(33)22(36)34(23(37)32(20)4)8-15-6-13(2)38-31-15/h5-7,10-11H,8-9H2,1-4H3,(H,29,35).
What are the key properties of N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide?
N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 556.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 130464505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).