(5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid

C20H26N8O3 — CID 138595666

IUPAC(5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)C(=O)CN1c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIInChI=1S/C20H26N8O3/c1-14-12-28(20(30)31)18(29)13-27(14)17-5-6-21-19(24-17)23-16-4-3-15(11-22-16)26-9-7-25(2)8-10-26/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,30,31)(H,21,22,23,24)/t14-/m0/s1
InChIKeyJJOVLFHLVHTLJV-AWEZNQCLSA-N
MW426.48 g/mol
LogP1.08
Rot. Bonds4

About (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid

(5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid (PubChem CID 138595666) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid
PubChem CID138595666
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name(5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)C(=O)CN1c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIInChI=1S/C20H26N8O3/c1-14-12-28(20(30)31)18(29)13-27(14)17-5-6-21-19(24-17)23-16-4-3-15(11-22-16)26-9-7-25(2)8-10-26/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,30,31)(H,21,22,23,24)/t14-/m0/s1
InChIKeyJJOVLFHLVHTLJV-AWEZNQCLSA-N
XLogP1.08
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S)-2-methyl-5-methylidenepiperazin-1-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 159095598
1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one
CID 138595637
(5S)-5-ethyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazolidin-3-one
CID 138595624
4-(5-ethyl-3-methylidene-2H-pyrrol-1-yl)-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 158478329
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one
CID 118462048
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 151602434
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hydroxylamine
CID 142567302
N,N-dimethyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 175096890
4-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 135286568
2,2-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]propanamide
CID 47215724
8-cyclopentyl-5-ethyl-2-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pteridin-6-one
CID 162655779
7-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-N-phenylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634860

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid?
The IUPAC name of (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid (CID 138595666) is (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid?
The canonical SMILES for (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)C(=O)CN1c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1.
What is the InChIKey of (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid?
The InChIKey is JJOVLFHLVHTLJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N8O3/c1-14-12-28(20(30)31)18(29)13-27(14)17-5-6-21-19(24-17)23-16-4-3-15(11-22-16)26-9-7-25(2)8-10-26/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,30,31)(H,21,22,23,24)/t14-/m0/s1.
What are the key properties of (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid?
(5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid has a molecular weight of 426.48 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 138595666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).