(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C24H35FN6O3 — CID 139463718

IUPAC(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C24H35FN6O3/c1-17(34-2)16-31(13-10-21(23(32)33)30-24-27-14-19(25)15-28-24)12-4-3-7-20-9-8-18-6-5-11-26-22(18)29-20/h8-9,14-15,17,21H,3-7,10-13,16H2,1-2H3,(H,26,29)(H,32,33)(H,27,28,30)/t17-,21+/m1/s1
InChIKeyHFRJIGSMLPAEPX-UTKZUKDTSA-N
MW474.58 g/mol
LogP2.98
Rot. Bonds14

About (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463718) has the molecular formula C24H35FN6O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463718
Molecular FormulaC24H35FN6O3
Molecular Weight474.58 g/mol
Exact Mass474.28
IUPAC Name(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C24H35FN6O3/c1-17(34-2)16-31(13-10-21(23(32)33)30-24-27-14-19(25)15-28-24)12-4-3-7-20-9-8-18-6-5-11-26-22(18)29-20/h8-9,14-15,17,21H,3-7,10-13,16H2,1-2H3,(H,26,29)(H,32,33)(H,27,28,30)/t17-,21+/m1/s1
InChIKeyHFRJIGSMLPAEPX-UTKZUKDTSA-N
XLogP2.98
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463718) is (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(F)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is HFRJIGSMLPAEPX-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H35FN6O3/c1-17(34-2)16-31(13-10-21(23(32)33)30-24-27-14-19(25)15-28-24)12-4-3-7-20-9-8-18-6-5-11-26-22(18)29-20/h8-9,14-15,17,21H,3-7,10-13,16H2,1-2H3,(H,26,29)(H,32,33)(H,27,28,30)/t17-,21+/m1/s1.
What are the key properties of (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 474.58 g/mol, XLogP of 2.98, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoropyrimidin-2-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).