N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide

C20H12F2N8OS — CID 130321746

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cncs1
InChIInChI=1S/C20H12F2N8OS/c21-11-3-4-12(29-20(31)13-6-23-9-32-13)14(22)16(11)30-18-10(2-1-5-24-18)15-17-19(27-7-25-15)28-8-26-17/h1-9H,(H,24,30)(H,29,31)(H,25,26,27,28)
InChIKeyMYNDJPCGLSVYAC-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.15
Rot. Bonds5

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 130321746) has the molecular formula C20H12F2N8OS and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID130321746
Molecular FormulaC20H12F2N8OS
Molecular Weight450.43 g/mol
Exact Mass450.08
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cncs1
InChIInChI=1S/C20H12F2N8OS/c21-11-3-4-12(29-20(31)13-6-23-9-32-13)14(22)16(11)30-18-10(2-1-5-24-18)15-17-19(27-7-25-15)28-8-26-17/h1-9H,(H,24,30)(H,29,31)(H,25,26,27,28)
InChIKeyMYNDJPCGLSVYAC-UHFFFAOYSA-N
XLogP4.15
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide (CID 130321746) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cncs1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is MYNDJPCGLSVYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N8OS/c21-11-3-4-12(29-20(31)13-6-23-9-32-13)14(22)16(11)30-18-10(2-1-5-24-18)15-17-19(27-7-25-15)28-8-26-17/h1-9H,(H,24,30)(H,29,31)(H,25,26,27,28).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 450.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130321746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).