(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C29H34FN7O3 — CID 139463568

IUPAC(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESN#Cc1cnc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccc(F)cc2)C(=O)O)nc1
InChIInChI=1S/C29H34FN7O3/c30-23-7-10-25(11-8-23)40-17-16-37(14-2-1-5-24-9-6-22-4-3-13-32-27(22)35-24)15-12-26(28(38)39)36-29-33-19-21(18-31)20-34-29/h6-11,19-20,26H,1-5,12-17H2,(H,32,35)(H,38,39)(H,33,34,36)/t26-/m0/s1
InChIKeyOZSSSUOOQQMKPH-SANMLTNESA-N
MW547.64 g/mol
LogP3.90
Rot. Bonds15

About (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463568) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463568
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC Name(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESN#Cc1cnc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccc(F)cc2)C(=O)O)nc1
InChIInChI=1S/C29H34FN7O3/c30-23-7-10-25(11-8-23)40-17-16-37(14-2-1-5-24-9-6-22-4-3-13-32-27(22)35-24)15-12-26(28(38)39)36-29-33-19-21(18-31)20-34-29/h6-11,19-20,26H,1-5,12-17H2,(H,32,35)(H,38,39)(H,33,34,36)/t26-/m0/s1
InChIKeyOZSSSUOOQQMKPH-SANMLTNESA-N
XLogP3.90
TPSA136.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463568) is (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is N#Cc1cnc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccc(F)cc2)C(=O)O)nc1.
What is the InChIKey of (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is OZSSSUOOQQMKPH-SANMLTNESA-N. The full InChI is InChI=1S/C29H34FN7O3/c30-23-7-10-25(11-8-23)40-17-16-37(14-2-1-5-24-9-6-22-4-3-13-32-27(22)35-24)15-12-26(28(38)39)36-29-33-19-21(18-31)20-34-29/h6-11,19-20,26H,1-5,12-17H2,(H,32,35)(H,38,39)(H,33,34,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 547.64 g/mol, XLogP of 3.90, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).