1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide

C26H28N6O — CID 118141179

IUPAC1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1ncc(C2CCNCC2)c(NCc2ccccc2)n1
InChIInChI=1S/C26H28N6O/c1-17-14-21-20(24(27)33)8-5-9-23(21)32(17)26-30-16-22(19-10-12-28-13-11-19)25(31-26)29-15-18-6-3-2-4-7-18/h2-9,14,16,19,28H,10-13,15H2,1H3,(H2,27,33)(H,29,30,31)
InChIKeyREIQXMAUZQDMDS-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.91
Rot. Bonds6

About 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide

1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 118141179) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide
PubChem CID118141179
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1ncc(C2CCNCC2)c(NCc2ccccc2)n1
InChIInChI=1S/C26H28N6O/c1-17-14-21-20(24(27)33)8-5-9-23(21)32(17)26-30-16-22(19-10-12-28-13-11-19)25(31-26)29-15-18-6-3-2-4-7-18/h2-9,14,16,19,28H,10-13,15H2,1H3,(H2,27,33)(H,29,30,31)
InChIKeyREIQXMAUZQDMDS-UHFFFAOYSA-N
XLogP3.91
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide (CID 118141179) is 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1ncc(C2CCNCC2)c(NCc2ccccc2)n1.
What is the InChIKey of 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is REIQXMAUZQDMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-17-14-21-20(24(27)33)8-5-9-23(21)32(17)26-30-16-22(19-10-12-28-13-11-19)25(31-26)29-15-18-6-3-2-4-7-18/h2-9,14,16,19,28H,10-13,15H2,1H3,(H2,27,33)(H,29,30,31).
What are the key properties of 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 118141179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).