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

C22H23N5O2 — CID 56963315

IUPAC3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
InChIKeyAVZCPICCWKMZDT-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.03
Rot. Bonds6

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

3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 56963315) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID56963315
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
InChIKeyAVZCPICCWKMZDT-UHFFFAOYSA-N
XLogP3.03
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Gsk-J4
CID 71729975
N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
CID 133053816
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716418
N4-{2-[(2-aminopyrimidin-4-yl)amino]ethyl}-6-phenylpyrimidine-2,4-diamine
CID 44609412
Ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
CID 78243729
3-[[6-(4-Ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 137349487
4-[11-[(2,4-Diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]but-3-ynoic acid
CID 44398535
3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528082
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-[2-[(2-aminopyrimidin-4-yl)-methylamino]ethyl]-6-phenylpyrimidine-2,4-diamine
CID 71681974
6-cyclopropyl-2-(1-methylimidazol-2-yl)-N-[(2-methylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 91800741

Frequently Asked Questions

What is the IUPAC name of 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid (CID 56963315) is 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid is O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1.
What is the InChIKey of 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is AVZCPICCWKMZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26).
What are the key properties of 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid?
3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 389.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 56963315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).