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

C31H38N8O3 — CID 139467075

IUPAC(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid
SMILESCc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cccnc12)C(=O)O
InChIInChI=1S/C31H38N8O3/c1-22-27(10-6-14-32-22)42-20-19-39(17-3-2-8-24-12-11-23-7-4-16-34-29(23)37-24)18-13-26(31(40)41)38-30-28-25(35-21-36-30)9-5-15-33-28/h5-6,9-12,14-15,21,26H,2-4,7-8,13,16-20H2,1H3,(H,34,37)(H,40,41)(H,35,36,38)/t26-/m0/s1
InChIKeyQOLJFEZMOZJODB-SANMLTNESA-N
MW570.70 g/mol
LogP4.14
Rot. Bonds15

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

(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 139467075) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid
PubChem CID139467075
Molecular FormulaC31H38N8O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid
SMILESCc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cccnc12)C(=O)O
InChIInChI=1S/C31H38N8O3/c1-22-27(10-6-14-32-22)42-20-19-39(17-3-2-8-24-12-11-23-7-4-16-34-29(23)37-24)18-13-26(31(40)41)38-30-28-25(35-21-36-30)9-5-15-33-28/h5-6,9-12,14-15,21,26H,2-4,7-8,13,16-20H2,1H3,(H,34,37)(H,40,41)(H,35,36,38)/t26-/m0/s1
InChIKeyQOLJFEZMOZJODB-SANMLTNESA-N
XLogP4.14
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid (CID 139467075) is (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid is Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cccnc12)C(=O)O.
What is the InChIKey of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The InChIKey is QOLJFEZMOZJODB-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N8O3/c1-22-27(10-6-14-32-22)42-20-19-39(17-3-2-8-24-12-11-23-7-4-16-34-29(23)37-24)18-13-26(31(40)41)38-30-28-25(35-21-36-30)9-5-15-33-28/h5-6,9-12,14-15,21,26H,2-4,7-8,13,16-20H2,1H3,(H,34,37)(H,40,41)(H,35,36,38)/t26-/m0/s1.
What are the key properties of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?
(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 570.70 g/mol, XLogP of 4.14, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139467075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).