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

C24H27N5O2 — CID 71729975

IUPACethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)
InChIKeyWBKCKEHGXNWYMO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.51
Rot. Bonds7

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

ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate (PubChem CID 71729975) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
PubChem CID71729975
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Nameethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)
InChIKeyWBKCKEHGXNWYMO-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-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

Gsk-J1
CID 56963315
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716418
(2S)-2-(6-butyl-2-(pyridin-3-yl)pyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
CID 44410827
Ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
CID 78243729
4-N-[2-[(2-methylpyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine
CID 71681639
4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-4-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 71681804
4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
CID 71681808
4-N-[2-[(2-aminopyrimidin-4-yl)-methylamino]ethyl]-6-phenylpyrimidine-2,4-diamine
CID 71681974
6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 44590979
5-fluoro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 68347136
3-[[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid
CID 73010924
2-ethoxy-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972601

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate (CID 71729975) is ethyl 3-[[2-pyridin-2-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-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate is CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1.
What is the InChIKey of ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate?
The InChIKey is WBKCKEHGXNWYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28).
What are the key properties of ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate?
ethyl 3-[[2-pyridin-2-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-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 71729975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).