(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid

C26H36N8O3 — CID 139463566

IUPAC(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O
InChIInChI=1S/C26H36N8O3/c1-37-17-16-33(13-3-2-7-21-9-8-20-6-4-11-27-25(20)31-21)15-10-22(26(35)36)32-23-18-24(29-19-28-23)34-14-5-12-30-34/h5,8-9,12,14,18-19,22H,2-4,6-7,10-11,13,15-17H2,1H3,(H,27,31)(H,35,36)(H,28,29,32)/t22-/m0/s1
InChIKeyMKSZPWOPXXEADG-QFIPXVFZSA-N
MW508.63 g/mol
LogP2.64
Rot. Bonds15

About (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139463566) has the molecular formula C26H36N8O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
PubChem CID139463566
Molecular FormulaC26H36N8O3
Molecular Weight508.63 g/mol
Exact Mass508.29
IUPAC Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O
InChIInChI=1S/C26H36N8O3/c1-37-17-16-33(13-3-2-7-21-9-8-20-6-4-11-27-25(20)31-21)15-10-22(26(35)36)32-23-18-24(29-19-28-23)34-14-5-12-30-34/h5,8-9,12,14,18-19,22H,2-4,6-7,10-11,13,15-17H2,1H3,(H,27,31)(H,35,36)(H,28,29,32)/t22-/m0/s1
InChIKeyMKSZPWOPXXEADG-QFIPXVFZSA-N
XLogP2.64
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 52.64
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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid (CID 139463566) is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O.
What is the InChIKey of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is MKSZPWOPXXEADG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N8O3/c1-37-17-16-33(13-3-2-7-21-9-8-20-6-4-11-27-25(20)31-21)15-10-22(26(35)36)32-23-18-24(29-19-28-23)34-14-5-12-30-34/h5,8-9,12,14,18-19,22H,2-4,6-7,10-11,13,15-17H2,1H3,(H,27,31)(H,35,36)(H,28,29,32)/t22-/m0/s1.
What are the key properties of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 508.63 g/mol, XLogP of 2.64, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).