4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid

C51H58N8O4 — CID 159727765

IUPAC4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid
SMILESCCCCCc1ccnc(-c2nc(CCCC(=O)O)cc(N3CCc4ccccc4CC3)n2)c1.O=C(O)CCCc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C28H34N4O2.C23H24N4O2/c1-2-3-4-8-21-13-16-29-25(19-21)28-30-24(11-7-12-27(33)34)20-26(31-28)32-17-14-22-9-5-6-10-23(22)15-18-32;28-22(29)10-5-8-19-16-21(26-23(25-19)20-9-3-4-13-24-20)27-14-11-17-6-1-2-7-18(17)12-15-27/h5-6,9-10,13,16,19-20H,2-4,7-8,11-12,14-15,17-18H2,1H3,(H,33,34);1-4,6-7,9,13,16H,5,8,10-12,14-15H2,(H,28,29)
InChIKeyNAVQTLUXJNHVJR-UHFFFAOYSA-N
MW847.08 g/mol
LogP8.83
Rot. Bonds16

About 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid

4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid (PubChem CID 159727765) has the molecular formula C51H58N8O4 and a molecular weight of 847.08 g/mol. Its IUPAC name is 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid
PubChem CID159727765
Molecular FormulaC51H58N8O4
Molecular Weight847.08 g/mol
Exact Mass846.46
IUPAC Name4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid
SMILESCCCCCc1ccnc(-c2nc(CCCC(=O)O)cc(N3CCc4ccccc4CC3)n2)c1.O=C(O)CCCc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C28H34N4O2.C23H24N4O2/c1-2-3-4-8-21-13-16-29-25(19-21)28-30-24(11-7-12-27(33)34)20-26(31-28)32-17-14-22-9-5-6-10-23(22)15-18-32;28-22(29)10-5-8-19-16-21(26-23(25-19)20-9-3-4-13-24-20)27-14-11-17-6-1-2-7-18(17)12-15-27/h5-6,9-10,13,16,19-20H,2-4,7-8,11-12,14-15,17-18H2,1H3,(H,33,34);1-4,6-7,9,13,16H,5,8,10-12,14-15H2,(H,28,29)
InChIKeyNAVQTLUXJNHVJR-UHFFFAOYSA-N
XLogP8.83
TPSA158.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.08
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid with MolForge

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Related Compounds

3-[4-[6-(4-Pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]phenyl]propanoic acid
CID 172435188
6-[4-[4-[6-[4-[1-(5-Carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 121289792
6-[4-[4-[5-(2-Carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 121289802
3-(6-Methyl-3-pyridinyl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid;9-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid
CID 160408452
hexanedioate;(7S)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;(7R)-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 139195783
9-(1,8-Naphthyridin-2-yl)-3-pyrimidin-5-ylnonanoic acid
CID 59886879
3-(2-Methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid
CID 59886883
(3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid
CID 59886896
3-(4-Amino-2,6-diphenylpyrimidin-5-yl)-2-pyridin-4-ylpropanoic acid
CID 69182920
6-[4-[4-[6-[4-[1-(5-Carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 121289782
6-[4-[4-[6-[4-(1-Ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 121289791
3-[4-[4-[6-[4-(1-Butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid
CID 121289793

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid?
The IUPAC name of 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid (CID 159727765) is 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid is CCCCCc1ccnc(-c2nc(CCCC(=O)O)cc(N3CCc4ccccc4CC3)n2)c1.O=C(O)CCCc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1.
What is the InChIKey of 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid?
The InChIKey is NAVQTLUXJNHVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.C23H24N4O2/c1-2-3-4-8-21-13-16-29-25(19-21)28-30-24(11-7-12-27(33)34)20-26(31-28)32-17-14-22-9-5-6-10-23(22)15-18-32;28-22(29)10-5-8-19-16-21(26-23(25-19)20-9-3-4-13-24-20)27-14-11-17-6-1-2-7-18(17)12-15-27/h5-6,9-10,13,16,19-20H,2-4,7-8,11-12,14-15,17-18H2,1H3,(H,33,34);1-4,6-7,9,13,16H,5,8,10-12,14-15H2,(H,28,29).
What are the key properties of 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid?
4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid has a molecular weight of 847.08 g/mol, XLogP of 8.83, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-pentyl-2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid;4-[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]butanoic acid is sourced from PubChem (CID 159727765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).