2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide

C19H21F2N7O2 — CID 118130430

IUPAC2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(Nc2ncc(C)c(NCc3cc(F)cc(F)c3OC)n2)cn1
InChIInChI=1S/C19H21F2N7O2/c1-11-6-24-19(26-14-8-25-28(9-14)10-16(29)22-2)27-18(11)23-7-12-4-13(20)5-15(21)17(12)30-3/h4-6,8-9H,7,10H2,1-3H3,(H,22,29)(H2,23,24,26,27)
InChIKeyDKYWKEXZMYSZGA-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.37
Rot. Bonds8

About 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide

2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide (PubChem CID 118130430) has the molecular formula C19H21F2N7O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
PubChem CID118130430
Molecular FormulaC19H21F2N7O2
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC Name2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(Nc2ncc(C)c(NCc3cc(F)cc(F)c3OC)n2)cn1
InChIInChI=1S/C19H21F2N7O2/c1-11-6-24-19(26-14-8-25-28(9-14)10-16(29)22-2)27-18(11)23-7-12-4-13(20)5-15(21)17(12)30-3/h4-6,8-9H,7,10H2,1-3H3,(H,22,29)(H2,23,24,26,27)
InChIKeyDKYWKEXZMYSZGA-UHFFFAOYSA-N
XLogP2.37
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 118130469
5-methyl-2-N-(1-methylpyrazol-4-yl)-4-N-[(2,3,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72706416
N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90023059
2-[4-[[5-fluoro-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 90023830
2-[4-[(2,4-difluorophenyl)methylamino]pyrazol-1-yl]-N-methylacetamide
CID 60931443
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 90023544
2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71244073
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 118155241
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130419
4-N-[(2,4-difluorophenyl)methyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80821596
N-methyl-2-[4-[(3-methylfuran-2-yl)methylamino]pyrazol-1-yl]acetamide
CID 113243090
2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide (CID 118130430) is 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(Nc2ncc(C)c(NCc3cc(F)cc(F)c3OC)n2)cn1.
What is the InChIKey of 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is DKYWKEXZMYSZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2/c1-11-6-24-19(26-14-8-25-28(9-14)10-16(29)22-2)27-18(11)23-7-12-4-13(20)5-15(21)17(12)30-3/h4-6,8-9H,7,10H2,1-3H3,(H,22,29)(H2,23,24,26,27).
What are the key properties of 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 417.42 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(3,5-difluoro-2-methoxyphenyl)methylamino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 118130430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).