methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate

C21H18F6N6O2 — CID 159787097

IUPACmethyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cccc(-c2nc(Nc3ccnc(C(F)(F)F)c3)cc(NC(C)C(F)(F)F)n2)n1
InChIInChI=1S/C21H18F6N6O2/c1-11(20(22,23)24)29-16-10-17(31-13-6-7-28-15(8-13)21(25,26)27)33-19(32-16)14-5-3-4-12(30-14)9-18(34)35-2/h3-8,10-11H,9H2,1-2H3,(H2,28,29,31,32,33)
InChIKeyNIBYLJANPPSZKW-UHFFFAOYSA-N
MW500.40 g/mol
LogP4.77
Rot. Bonds7

About methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate

methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate (PubChem CID 159787097) has the molecular formula C21H18F6N6O2 and a molecular weight of 500.40 g/mol. Its IUPAC name is methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate
PubChem CID159787097
Molecular FormulaC21H18F6N6O2
Molecular Weight500.40 g/mol
Exact Mass500.14
IUPAC Namemethyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cccc(-c2nc(Nc3ccnc(C(F)(F)F)c3)cc(NC(C)C(F)(F)F)n2)n1
InChIInChI=1S/C21H18F6N6O2/c1-11(20(22,23)24)29-16-10-17(31-13-6-7-28-15(8-13)21(25,26)27)33-19(32-16)14-5-3-4-12(30-14)9-18(34)35-2/h3-8,10-11H,9H2,1-2H3,(H2,28,29,31,32,33)
InChIKeyNIBYLJANPPSZKW-UHFFFAOYSA-N
XLogP4.77
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

6-N-[2-(isocyanomethyl)-4-pyridinyl]-4-N-propan-2-yl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
CID 140720940
methyl N-[6-[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(ethylamino)pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 146583274
6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 122440774
[6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-pyridinyl]methyl-oxosulfanium
CID 174160274
(2R)-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
CID 122049884
6-methyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyridin-2-amine
CID 10682283
4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 122653170
N-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 114270139
3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide
CID 126537583
3-[[2-(trifluoromethyl)-4-pyridinyl]amino]butanamide
CID 114270159
6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 146867881
4-N-propyl-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 162592292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate (CID 159787097) is methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate is COC(=O)Cc1cccc(-c2nc(Nc3ccnc(C(F)(F)F)c3)cc(NC(C)C(F)(F)F)n2)n1.
What is the InChIKey of methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate?
The InChIKey is NIBYLJANPPSZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6O2/c1-11(20(22,23)24)29-16-10-17(31-13-6-7-28-15(8-13)21(25,26)27)33-19(32-16)14-5-3-4-12(30-14)9-18(34)35-2/h3-8,10-11H,9H2,1-2H3,(H2,28,29,31,32,33).
What are the key properties of methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate?
methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate has a molecular weight of 500.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-(1,1,1-trifluoropropan-2-ylamino)pyrimidin-2-yl]-2-pyridinyl]acetate is sourced from PubChem (CID 159787097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).