N-[2-[5-(1,1-difluoroethyl)-6-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 130464532

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

About N-[2-[5-(1,1-difluoroethyl)-6-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-[5-(1,1-difluoroethyl)-6-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 130464532) has the molecular formula C24H22F2N8O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[2-[5-(1,1-difluoroethyl)-6-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-[5-(1,1-difluoroethyl)-6-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 CID130464532
Molecular FormulaC24H22F2N8O4S
Molecular Weight556.56 g/mol
Exact Mass556.15
IUPAC NameN-[2-[5-(1,1-difluoroethyl)-6-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(C(C)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H22F2N8O4S/c1-12-5-15(31-38-12)8-34-22(36)19-20(32(4)23(34)37)28-11-33(19)9-18(35)29-17-10-39-21(30-17)14-6-16(24(3,25)26)13(2)27-7-14/h5-7,10-11H,8-9H2,1-4H3,(H,29,35)
InChIKeyGJBYPCVPWVKJNW-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-[5-(1,1-difluoroethyl)-6-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-[5-(1,1-difluoroethyl)-6-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 130464532) is N-[2-[5-(1,1-difluoroethyl)-6-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-[5-(1,1-difluoroethyl)-6-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-[5-(1,1-difluoroethyl)-6-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(C(C)(F)F)c4)n3)n(C)c2=O)no1.
What is the InChIKey of N-[2-[5-(1,1-difluoroethyl)-6-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 GJBYPCVPWVKJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8O4S/c1-12-5-15(31-38-12)8-34-22(36)19-20(32(4)23(34)37)28-11-33(19)9-18(35)29-17-10-39-21(30-17)14-6-16(24(3,25)26)13(2)27-7-14/h5-7,10-11H,8-9H2,1-4H3,(H,29,35).
What are the key properties of N-[2-[5-(1,1-difluoroethyl)-6-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-[5-(1,1-difluoroethyl)-6-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-[5-(1,1-difluoroethyl)-6-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 130464532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).