(4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone

C22H28N6O — CID 109367329

IUPAC(4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(NCCc3c[nH]c4ccccc34)nc(C)n2)CC1
InChIInChI=1S/C22H28N6O/c1-3-27-10-12-28(13-11-27)22(29)20-14-21(26-16(2)25-20)23-9-8-17-15-24-19-7-5-4-6-18(17)19/h4-7,14-15,24H,3,8-13H2,1-2H3,(H,23,25,26)
InChIKeyPYBORBFEXDAUDB-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.70
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone

(4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone (PubChem CID 109367329) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone
PubChem CID109367329
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(NCCc3c[nH]c4ccccc34)nc(C)n2)CC1
InChIInChI=1S/C22H28N6O/c1-3-27-10-12-28(13-11-27)22(29)20-14-21(26-16(2)25-20)23-9-8-17-15-24-19-7-5-4-6-18(17)19/h4-7,14-15,24H,3,8-13H2,1-2H3,(H,23,25,26)
InChIKeyPYBORBFEXDAUDB-UHFFFAOYSA-N
XLogP2.70
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363650
(4-ethylpiperazin-1-yl)-[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]methanone
CID 109302555
N-cyclopentyl-6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109363292
(4-ethylpiperazin-1-yl)-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109367302
N-(2,6-dimethylphenyl)-6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109372692
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
6-[2-(1H-indol-3-yl)ethylamino]-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109369044
(4-ethylpiperazin-1-yl)-[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methanone
CID 109367307
2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194862
(4-ethylpiperazin-1-yl)-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109364994
(4-ethylpiperazin-1-yl)-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]methanone
CID 109361944
[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109366557

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone (CID 109367329) is (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone is CCN1CCN(C(=O)c2cc(NCCc3c[nH]c4ccccc34)nc(C)n2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone?
The InChIKey is PYBORBFEXDAUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-3-27-10-12-28(13-11-27)22(29)20-14-21(26-16(2)25-20)23-9-8-17-15-24-19-7-5-4-6-18(17)19/h4-7,14-15,24H,3,8-13H2,1-2H3,(H,23,25,26).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone?
(4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone has a molecular weight of 392.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109367329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).