2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

C20H31N5O3 — CID 72888397

IUPAC2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CCC2(CCN(c3ncc(C(C)(C)C(=O)O)c(N4CCOCC4)n3)C2)C1
InChIInChI=1S/C20H31N5O3/c1-19(2,17(26)27)15-12-21-18(22-16(15)24-8-10-28-11-9-24)25-7-5-20(14-25)4-6-23(3)13-20/h12H,4-11,13-14H2,1-3H3,(H,26,27)
InChIKeyWXFJBSJYBPQVBO-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.21
Rot. Bonds4

About 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (PubChem CID 72888397) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
PubChem CID72888397
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CCC2(CCN(c3ncc(C(C)(C)C(=O)O)c(N4CCOCC4)n3)C2)C1
InChIInChI=1S/C20H31N5O3/c1-19(2,17(26)27)15-12-21-18(22-16(15)24-8-10-28-11-9-24)25-7-5-20(14-25)4-6-23(3)13-20/h12H,4-11,13-14H2,1-3H3,(H,26,27)
InChIKeyWXFJBSJYBPQVBO-UHFFFAOYSA-N
XLogP1.21
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[2-(3-Ethyl-3-hydroxypiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72915912
2-(2-{[(1,3-Dimethylpyrrolidin-3-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid
CID 72843052
2-{2-[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72843206
2-Methyl-2-(2-{[(4-methylmorpholin-2-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid
CID 72852891
2-{2-[3-(Dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72853766
2-[2-(4-Methoxypiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72856513
2-[2-(3-Hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72872134
2-{2-[4-Hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72879341
2-[2-(3-Methoxypiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72882110
2-{2-[(2,3-Dihydroxypropyl)(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72888920
2-Methyl-2-{2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylpyrimidin-5-yl}propanoic acid
CID 72891892
2-{2-[4-(Methoxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid
CID 72900932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (CID 72888397) is 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is CN1CCC2(CCN(c3ncc(C(C)(C)C(=O)O)c(N4CCOCC4)n3)C2)C1.
What is the InChIKey of 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The InChIKey is WXFJBSJYBPQVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-19(2,17(26)27)15-12-21-18(22-16(15)24-8-10-28-11-9-24)25-7-5-20(14-25)4-6-23(3)13-20/h12H,4-11,13-14H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid has a molecular weight of 389.50 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 72888397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).