2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide

C22H18FN7O2S — CID 59145721

IUPAC2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1ccc(F)c(Nc2ncc(C(N)=O)c(Nc3ccccc3-c3nccs3)n2)c1
InChIInChI=1S/C22H18FN7O2S/c1-25-20(32)12-6-7-15(23)17(10-12)29-22-27-11-14(18(24)31)19(30-22)28-16-5-3-2-4-13(16)21-26-8-9-33-21/h2-11H,1H3,(H2,24,31)(H,25,32)(H2,27,28,29,30)
InChIKeyDNZFRGPSGICALB-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.68
Rot. Bonds7

About 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 59145721) has the molecular formula C22H18FN7O2S and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID59145721
Molecular FormulaC22H18FN7O2S
Molecular Weight463.50 g/mol
Exact Mass463.12
IUPAC Name2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1ccc(F)c(Nc2ncc(C(N)=O)c(Nc3ccccc3-c3nccs3)n2)c1
InChIInChI=1S/C22H18FN7O2S/c1-25-20(32)12-6-7-15(23)17(10-12)29-22-27-11-14(18(24)31)19(30-22)28-16-5-3-2-4-13(16)21-26-8-9-33-21/h2-11H,1H3,(H2,24,31)(H,25,32)(H2,27,28,29,30)
InChIKeyDNZFRGPSGICALB-UHFFFAOYSA-N
XLogP3.68
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 59145721) is 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide is CNC(=O)c1ccc(F)c(Nc2ncc(C(N)=O)c(Nc3ccccc3-c3nccs3)n2)c1.
What is the InChIKey of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is DNZFRGPSGICALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2S/c1-25-20(32)12-6-7-15(23)17(10-12)29-22-27-11-14(18(24)31)19(30-22)28-16-5-3-2-4-13(16)21-26-8-9-33-21/h2-11H,1H3,(H2,24,31)(H,25,32)(H2,27,28,29,30).
What are the key properties of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59145721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).