3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid

C32H34N6O2 — CID 56963133

IUPAC3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cc(N3CCc4ccccc4CC3)ccn2)n1
InChIInChI=1S/C32H34N6O2/c39-31(40)10-16-34-29-22-30(38-19-13-25-7-3-4-8-26(25)14-20-38)36-32(35-29)28-21-27(9-15-33-28)37-17-11-23-5-1-2-6-24(23)12-18-37/h1-9,15,21-22H,10-14,16-20H2,(H,39,40)(H,34,35,36)
InChIKeyBOIZBSWLSRBLNJ-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.64
Rot. Bonds7

About 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid

3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 56963133) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID56963133
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cc(N3CCc4ccccc4CC3)ccn2)n1
InChIInChI=1S/C32H34N6O2/c39-31(40)10-16-34-29-22-30(38-19-13-25-7-3-4-8-26(25)14-20-38)36-32(35-29)28-21-27(9-15-33-28)37-17-11-23-5-1-2-6-24(23)12-18-37/h1-9,15,21-22H,10-14,16-20H2,(H,39,40)(H,34,35,36)
InChIKeyBOIZBSWLSRBLNJ-UHFFFAOYSA-N
XLogP4.64
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963401
3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56962975
3-[[6-(4-hydroxypiperidin-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963398
4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol
CID 168745052
N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide
CID 160847697
3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate
CID 168745018
3-[[6-(2,3-dihydro-1H-inden-2-ylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963654
3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963655
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-propylpyrimidin-4-amine
CID 112879207
3-[[6-(cyclohexylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963309
[3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate
CID 168745021
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112881416

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid (CID 56963133) is 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid is O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cc(N3CCc4ccccc4CC3)ccn2)n1.
What is the InChIKey of 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is BOIZBSWLSRBLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c39-31(40)10-16-34-29-22-30(38-19-13-25-7-3-4-8-26(25)14-20-38)36-32(35-29)28-21-27(9-15-33-28)37-17-11-23-5-1-2-6-24(23)12-18-37/h1-9,15,21-22H,10-14,16-20H2,(H,39,40)(H,34,35,36).
What are the key properties of 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid?
3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 534.66 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 56963133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).