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

C28H34BrFN6O3 — CID 139463890

IUPAC(2S)-2-[(5-bromopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncc(Br)cn1
InChIInChI=1S/C28H34BrFN6O3/c29-21-18-32-28(33-19-21)35-25(27(37)38)12-15-36(16-17-39-24-10-7-22(30)8-11-24)14-2-1-5-23-9-6-20-4-3-13-31-26(20)34-23/h6-11,18-19,25H,1-5,12-17H2,(H,31,34)(H,37,38)(H,32,33,35)/t25-/m0/s1
InChIKeyISTYMXNQOZXIPN-VWLOTQADSA-N
MW601.52 g/mol
LogP4.79
Rot. Bonds15

About (2S)-2-[(5-bromopyrimidin-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-bromopyrimidin-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 139463890) has the molecular formula C28H34BrFN6O3 and a molecular weight of 601.52 g/mol. Its IUPAC name is (2S)-2-[(5-bromopyrimidin-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-bromopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463890
Molecular FormulaC28H34BrFN6O3
Molecular Weight601.52 g/mol
Exact Mass600.19
IUPAC Name(2S)-2-[(5-bromopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncc(Br)cn1
InChIInChI=1S/C28H34BrFN6O3/c29-21-18-32-28(33-19-21)35-25(27(37)38)12-15-36(16-17-39-24-10-7-22(30)8-11-24)14-2-1-5-23-9-6-20-4-3-13-31-26(20)34-23/h6-11,18-19,25H,1-5,12-17H2,(H,31,34)(H,37,38)(H,32,33,35)/t25-/m0/s1
InChIKeyISTYMXNQOZXIPN-VWLOTQADSA-N
XLogP4.79
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.52
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromopyrimidin-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-bromopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463890) is (2S)-2-[(5-bromopyrimidin-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-bromopyrimidin-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-bromopyrimidin-2-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncc(Br)cn1.
What is the InChIKey of (2S)-2-[(5-bromopyrimidin-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 ISTYMXNQOZXIPN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34BrFN6O3/c29-21-18-32-28(33-19-21)35-25(27(37)38)12-15-36(16-17-39-24-10-7-22(30)8-11-24)14-2-1-5-23-9-6-20-4-3-13-31-26(20)34-23/h6-11,18-19,25H,1-5,12-17H2,(H,31,34)(H,37,38)(H,32,33,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[(5-bromopyrimidin-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-bromopyrimidin-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 601.52 g/mol, XLogP of 4.79, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromopyrimidin-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 139463890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).