N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide

C23H19F2N7O3S — CID 139269459

IUPACN-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide
SMILESCN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1csc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C23H19F2N7O3S/c1-30-20-19(22(34)32(23(30)35)9-14-4-2-3-7-26-14)31(12-27-20)10-18(33)28-17-11-36-21(29-17)13-5-6-15(24)16(25)8-13/h2-8,11-12,19-20H,9-10H2,1H3,(H,28,33)
InChIKeyGIJZSPUKCVMRJT-UHFFFAOYSA-N
MW511.51 g/mol
LogP2.55
Rot. Bonds6

About N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide

N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide (PubChem CID 139269459) has the molecular formula C23H19F2N7O3S and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide
PubChem CID139269459
Molecular FormulaC23H19F2N7O3S
Molecular Weight511.51 g/mol
Exact Mass511.12
IUPAC NameN-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide
SMILESCN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1csc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C23H19F2N7O3S/c1-30-20-19(22(34)32(23(30)35)9-14-4-2-3-7-26-14)31(12-27-20)10-18(33)28-17-11-36-21(29-17)13-5-6-15(24)16(25)8-13/h2-8,11-12,19-20H,9-10H2,1H3,(H,28,33)
InChIKeyGIJZSPUKCVMRJT-UHFFFAOYSA-N
XLogP2.55
TPSA111.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
7-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 9996476
6-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10359005
5-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10381720
3-[2-(2-Ethylpyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 21928512
2-[4-(5-fluoropyridin-2-yl)piperazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71601847
3-[4-(Pyridin-2-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 21928417
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-8-[(3-methyl-2-pyridinyl)methyl]-1-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 136069532
N'-(4-phenyl-1,3-thiazol-2-yl)-N-(pyridin-3-ylmethyl)oxamide
CID 1963296
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 9114840
1-[4-[2-[[5-(6-Methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide (CID 139269459) is N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide is CN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1csc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide?
The InChIKey is GIJZSPUKCVMRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O3S/c1-30-20-19(22(34)32(23(30)35)9-14-4-2-3-7-26-14)31(12-27-20)10-18(33)28-17-11-36-21(29-17)13-5-6-15(24)16(25)8-13/h2-8,11-12,19-20H,9-10H2,1H3,(H,28,33).
What are the key properties of N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide?
N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide has a molecular weight of 511.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]acetamide is sourced from PubChem (CID 139269459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).