4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C22H18F3N7O2 — CID 165112340

IUPAC4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCOc1cccc(F)c1-n1cc(Nc2ncc(C(N)=O)c(NCc3c(F)cccc3F)n2)cn1
InChIInChI=1S/C22H18F3N7O2/c1-34-18-7-3-6-17(25)19(18)32-11-12(8-29-32)30-22-28-10-14(20(26)33)21(31-22)27-9-13-15(23)4-2-5-16(13)24/h2-8,10-11H,9H2,1H3,(H2,26,33)(H2,27,28,30,31)
InChIKeyAUSOSDQYLXPDKP-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.54
Rot. Bonds8

About 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 165112340) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID165112340
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCOc1cccc(F)c1-n1cc(Nc2ncc(C(N)=O)c(NCc3c(F)cccc3F)n2)cn1
InChIInChI=1S/C22H18F3N7O2/c1-34-18-7-3-6-17(25)19(18)32-11-12(8-29-32)30-22-28-10-14(20(26)33)21(31-22)27-9-13-15(23)4-2-5-16(13)24/h2-8,10-11H,9H2,1H3,(H2,26,33)(H2,27,28,30,31)
InChIKeyAUSOSDQYLXPDKP-UHFFFAOYSA-N
XLogP3.54
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
US9765058, Example 2-2-10
CID 86580572
3-chloro-7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 10577066
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 10647512
7-(difluoromethyl)-N-(2-ethoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3158179
N-(2-methoxyphenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 4298774
2-(2-methoxyphenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid, N-benzyl-amide
CID 10386369
4-(2-Methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 11301381
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide
CID 90153735
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 90153809
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 90153817
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methylpyrazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 90153820

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 165112340) is 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is COc1cccc(F)c1-n1cc(Nc2ncc(C(N)=O)c(NCc3c(F)cccc3F)n2)cn1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is AUSOSDQYLXPDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c1-34-18-7-3-6-17(25)19(18)32-11-12(8-29-32)30-22-28-10-14(20(26)33)21(31-22)27-9-13-15(23)4-2-5-16(13)24/h2-8,10-11H,9H2,1H3,(H2,26,33)(H2,27,28,30,31).
What are the key properties of 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 469.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methylamino]-2-[[1-(2-fluoro-6-methoxyphenyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).