(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C33H40FN7O3 — CID 152574476

IUPAC(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2nc(C)nc3cc(F)ccc23)C(=O)O)cn1
InChIInChI=1S/C33H40FN7O3/c1-22-8-12-27(21-36-22)44-19-18-41(16-4-3-7-26-11-9-24-6-5-15-35-31(24)39-26)17-14-29(33(42)43)40-32-28-13-10-25(34)20-30(28)37-23(2)38-32/h8-13,20-21,29H,3-7,14-19H2,1-2H3,(H,35,39)(H,42,43)(H,37,38,40)/t29-/m0/s1
InChIKeyYSEJUMFQVIBKKC-LJAQVGFWSA-N
MW601.73 g/mol
LogP5.19
Rot. Bonds15

About (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 152574476) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 g/mol. Its IUPAC name is (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID152574476
Molecular FormulaC33H40FN7O3
Molecular Weight601.73 g/mol
Exact Mass601.32
IUPAC Name(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2nc(C)nc3cc(F)ccc23)C(=O)O)cn1
InChIInChI=1S/C33H40FN7O3/c1-22-8-12-27(21-36-22)44-19-18-41(16-4-3-7-26-11-9-24-6-5-15-35-31(24)39-26)17-14-29(33(42)43)40-32-28-13-10-25(34)20-30(28)37-23(2)38-32/h8-13,20-21,29H,3-7,14-19H2,1-2H3,(H,35,39)(H,42,43)(H,37,38,40)/t29-/m0/s1
InChIKeyYSEJUMFQVIBKKC-LJAQVGFWSA-N
XLogP5.19
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 152574476) is (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2nc(C)nc3cc(F)ccc23)C(=O)O)cn1.
What is the InChIKey of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is YSEJUMFQVIBKKC-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-22-8-12-27(21-36-22)44-19-18-41(16-4-3-7-26-11-9-24-6-5-15-35-31(24)39-26)17-14-29(33(42)43)40-32-28-13-10-25(34)20-30(28)37-23(2)38-32/h8-13,20-21,29H,3-7,14-19H2,1-2H3,(H,35,39)(H,42,43)(H,37,38,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 601.73 g/mol, XLogP of 5.19, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 152574476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).