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

C24H36FN7O3 — CID 163211079

IUPAC(2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid
SMILESCN(C)[C@@H](O)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C24H36FN7O3/c1-31(2)21(33)16-32(13-10-20(23(34)35)30-24-27-14-18(25)15-28-24)12-4-3-7-19-9-8-17-6-5-11-26-22(17)29-19/h8-9,14-15,20-21,33H,3-7,10-13,16H2,1-2H3,(H,26,29)(H,34,35)(H,27,28,30)/t20-,21-/m0/s1
InChIKeyCFIGMKIYEMQCDY-SFTDATJTSA-N
MW489.60 g/mol
LogP1.83
Rot. Bonds14

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

(2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid (PubChem CID 163211079) has the molecular formula C24H36FN7O3 and a molecular weight of 489.60 g/mol. Its IUPAC name is (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid
PubChem CID163211079
Molecular FormulaC24H36FN7O3
Molecular Weight489.60 g/mol
Exact Mass489.29
IUPAC Name(2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid
SMILESCN(C)[C@@H](O)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C24H36FN7O3/c1-31(2)21(33)16-32(13-10-20(23(34)35)30-24-27-14-18(25)15-28-24)12-4-3-7-19-9-8-17-6-5-11-26-22(17)29-19/h8-9,14-15,20-21,33H,3-7,10-13,16H2,1-2H3,(H,26,29)(H,34,35)(H,27,28,30)/t20-,21-/m0/s1
InChIKeyCFIGMKIYEMQCDY-SFTDATJTSA-N
XLogP1.83
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 163211081
4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid
CID 139464063
4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid
CID 175214871
2-[(5-cyanopyrimidin-2-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463473
4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid
CID 139463900
(2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139464439
4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid
CID 139467231
(2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139463772
(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464135
2-[(3-aminopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 174206732
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139463617
2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463739

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid (CID 163211079) is (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid is CN(C)[C@@H](O)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(F)cn1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid?
The InChIKey is CFIGMKIYEMQCDY-SFTDATJTSA-N. The full InChI is InChI=1S/C24H36FN7O3/c1-31(2)21(33)16-32(13-10-20(23(34)35)30-24-27-14-18(25)15-28-24)12-4-3-7-19-9-8-17-6-5-11-26-22(17)29-19/h8-9,14-15,20-21,33H,3-7,10-13,16H2,1-2H3,(H,26,29)(H,34,35)(H,27,28,30)/t20-,21-/m0/s1.
What are the key properties of (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid?
(2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid has a molecular weight of 489.60 g/mol, XLogP of 1.83, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 163211079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).