2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine

C26H43N5O7 — CID 171672281

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine
SMILESCC(C)N1CCC(CN(C)Cc2cnc(N3CCCCC3)nc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H35N5.C6H8O7/c1-17(2)24-11-7-18(8-12-24)15-23(3)16-19-13-21-20(22-14-19)25-9-5-4-6-10-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h13-14,17-18H,4-12,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyTZWVIYLLILHFSW-UHFFFAOYSA-N
MW537.66 g/mol
LogP1.77
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine (PubChem CID 171672281) has the molecular formula C26H43N5O7 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine
PubChem CID171672281
Molecular FormulaC26H43N5O7
Molecular Weight537.66 g/mol
Exact Mass537.32
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine
SMILESCC(C)N1CCC(CN(C)Cc2cnc(N3CCCCC3)nc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H35N5.C6H8O7/c1-17(2)24-11-7-18(8-12-24)15-23(3)16-19-13-21-20(22-14-19)25-9-5-4-6-10-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h13-14,17-18H,4-12,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyTZWVIYLLILHFSW-UHFFFAOYSA-N
XLogP1.77
TPSA167.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine (CID 171672281) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine is CC(C)N1CCC(CN(C)Cc2cnc(N3CCCCC3)nc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine?
The InChIKey is TZWVIYLLILHFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.C6H8O7/c1-17(2)24-11-7-18(8-12-24)15-23(3)16-19-13-21-20(22-14-19)25-9-5-4-6-10-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h13-14,17-18H,4-12,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine has a molecular weight of 537.66 g/mol, XLogP of 1.77, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)methanamine is sourced from PubChem (CID 171672281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).