ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate

C24H27N5O2 — CID 78243729

IUPACethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIInChI=1S/C24H27N5O2/c1-2-31-23(30)9-13-26-21-16-22(28-24(27-21)20-8-5-12-25-17-20)29-14-10-18-6-3-4-7-19(18)11-15-29/h3-8,12,16-17H,2,9-11,13-15H2,1H3,(H,26,27,28)
InChIKeyLQPGVGSKBNXQDU-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.51
Rot. Bonds7

About ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate

ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate (PubChem CID 78243729) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
PubChem CID78243729
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Nameethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIInChI=1S/C24H27N5O2/c1-2-31-23(30)9-13-26-21-16-22(28-24(27-21)20-8-5-12-25-17-20)29-14-10-18-6-3-4-7-19(18)11-15-29/h3-8,12,16-17H,2,9-11,13-15H2,1H3,(H,26,27,28)
InChIKeyLQPGVGSKBNXQDU-UHFFFAOYSA-N
XLogP3.51
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate with MolForge

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Related Compounds

Gsk-J1
CID 56963315
Gsk-J4
CID 71729975
5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 3233769
2-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 3235095
2-methoxy-N-[[4-[[(2-methoxypyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrimidin-4-amine
CID 49857683
4-(4-methoxypiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
CID 162648793
5-methyl-2-(2-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 60167890
3-[[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid
CID 73010924
4-[6-(dimethylamino)-3-pyridinyl]-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 118986953
GSK-J1SodiumSalt
CID 124202167
5-[2-[(dimethylamino)methyl]phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 3233077
6-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 3233187

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate (CID 78243729) is ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate is CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1.
What is the InChIKey of ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate?
The InChIKey is LQPGVGSKBNXQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-2-31-23(30)9-13-26-21-16-22(28-24(27-21)20-8-5-12-25-17-20)29-14-10-18-6-3-4-7-19(18)11-15-29/h3-8,12,16-17H,2,9-11,13-15H2,1H3,(H,26,27,28).
What are the key properties of ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate?
ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate has a molecular weight of 417.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 78243729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).