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

C32H39N7O3 — CID 139467352

IUPAC(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESCc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncnc3ccccc23)C(=O)O)cn1
InChIInChI=1S/C32H39N7O3/c1-23-11-14-26(21-34-23)42-20-19-39(17-5-4-8-25-13-12-24-7-6-16-33-30(24)37-25)18-15-29(32(40)41)38-31-27-9-2-3-10-28(27)35-22-36-31/h2-3,9-14,21-22,29H,4-8,15-20H2,1H3,(H,33,37)(H,40,41)(H,35,36,38)/t29-/m0/s1
InChIKeyCFPUBPURYNXJHK-LJAQVGFWSA-N
MW569.71 g/mol
LogP4.75
Rot. Bonds15

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

(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139467352) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
PubChem CID139467352
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC Name(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESCc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncnc3ccccc23)C(=O)O)cn1
InChIInChI=1S/C32H39N7O3/c1-23-11-14-26(21-34-23)42-20-19-39(17-5-4-8-25-13-12-24-7-6-16-33-30(24)37-25)18-15-29(32(40)41)38-31-27-9-2-3-10-28(27)35-22-36-31/h2-3,9-14,21-22,29H,4-8,15-20H2,1H3,(H,33,37)(H,40,41)(H,35,36,38)/t29-/m0/s1
InChIKeyCFPUBPURYNXJHK-LJAQVGFWSA-N
XLogP4.75
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 139467352) is (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncnc3ccccc23)C(=O)O)cn1.
What is the InChIKey of (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The InChIKey is CFPUBPURYNXJHK-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-23-11-14-26(21-34-23)42-20-19-39(17-5-4-8-25-13-12-24-7-6-16-33-30(24)37-25)18-15-29(32(40)41)38-31-27-9-2-3-10-28(27)35-22-36-31/h2-3,9-14,21-22,29H,4-8,15-20H2,1H3,(H,33,37)(H,40,41)(H,35,36,38)/t29-/m0/s1.
What are the key properties of (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 569.71 g/mol, XLogP of 4.75, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139467352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).