2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid

C40H39N15O3 — CID 157108466

IUPAC2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(=O)O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(N)=O)n3)c2)cn1
InChIInChI=1S/C20H20N8O.C20H19N7O2/c1-27-11-15(7-24-27)13-4-3-5-14(6-13)19-22-9-17(16-8-25-28(2)12-16)20(26-19)23-10-18(21)29;1-26-11-15(7-23-26)13-4-3-5-14(6-13)19-21-9-17(16-8-24-27(2)12-16)20(25-19)22-10-18(28)29/h3-9,11-12H,10H2,1-2H3,(H2,21,29)(H,22,23,26);3-9,11-12H,10H2,1-2H3,(H,28,29)(H,21,22,25)
InChIKeyAGONXGDHIQQRNT-UHFFFAOYSA-N
MW777.85 g/mol
LogP4.28
Rot. Bonds12

About 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid

2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid (PubChem CID 157108466) has the molecular formula C40H39N15O3 and a molecular weight of 777.85 g/mol. Its IUPAC name is 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid
PubChem CID157108466
Molecular FormulaC40H39N15O3
Molecular Weight777.85 g/mol
Exact Mass777.34
IUPAC Name2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(=O)O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(N)=O)n3)c2)cn1
InChIInChI=1S/C20H20N8O.C20H19N7O2/c1-27-11-15(7-24-27)13-4-3-5-14(6-13)19-22-9-17(16-8-25-28(2)12-16)20(26-19)23-10-18(21)29;1-26-11-15(7-23-26)13-4-3-5-14(6-13)19-21-9-17(16-8-24-27(2)12-16)20(25-19)22-10-18(28)29/h3-9,11-12H,10H2,1-2H3,(H2,21,29)(H,22,23,26);3-9,11-12H,10H2,1-2H3,(H,28,29)(H,21,22,25)
InChIKeyAGONXGDHIQQRNT-UHFFFAOYSA-N
XLogP4.28
TPSA227.29 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.85
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid with MolForge

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Related Compounds

1-[3-Fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 121357908
1-[4-Fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 121357910
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 121357741
3-[2-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one
CID 121357746
3-[3-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
CID 121357781
N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide
CID 121357810
3,3-Dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol
CID 121357813
N-[[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexyl]methyl]acetamide
CID 121357884
4-[[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol
CID 121357914
1-[4-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 121357929
N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 121357930
1-[2-[2-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
CID 121357937

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid (CID 157108466) is 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(=O)O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(N)=O)n3)c2)cn1.
What is the InChIKey of 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid?
The InChIKey is AGONXGDHIQQRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O.C20H19N7O2/c1-27-11-15(7-24-27)13-4-3-5-14(6-13)19-22-9-17(16-8-25-28(2)12-16)20(26-19)23-10-18(21)29;1-26-11-15(7-23-26)13-4-3-5-14(6-13)19-21-9-17(16-8-24-27(2)12-16)20(25-19)22-10-18(28)29/h3-9,11-12H,10H2,1-2H3,(H2,21,29)(H,22,23,26);3-9,11-12H,10H2,1-2H3,(H,28,29)(H,21,22,25).
What are the key properties of 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid?
2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid has a molecular weight of 777.85 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid is sourced from PubChem (CID 157108466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).