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

C26H35N7O3 — CID 139464496

IUPAC(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ncccc12)C(=O)O
InChIInChI=1S/C26H35N7O3/c1-36-17-16-33(14-3-2-7-20-10-9-19-6-4-12-27-23(19)31-20)15-11-22(26(34)35)32-25-21-8-5-13-28-24(21)29-18-30-25/h5,8-10,13,18,22H,2-4,6-7,11-12,14-17H2,1H3,(H,27,31)(H,34,35)(H,28,29,30,32)/t22-/m0/s1
InChIKeyFXEXRGIVOAFXCR-QFIPXVFZSA-N
MW493.61 g/mol
LogP3.00
Rot. Bonds14

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

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 139464496) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid
PubChem CID139464496
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ncccc12)C(=O)O
InChIInChI=1S/C26H35N7O3/c1-36-17-16-33(14-3-2-7-20-10-9-19-6-4-12-27-23(19)31-20)15-11-22(26(34)35)32-25-21-8-5-13-28-24(21)29-18-30-25/h5,8-10,13,18,22H,2-4,6-7,11-12,14-17H2,1H3,(H,27,31)(H,34,35)(H,28,29,30,32)/t22-/m0/s1
InChIKeyFXEXRGIVOAFXCR-QFIPXVFZSA-N
XLogP3.00
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.00
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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)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-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid (CID 139464496) is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)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-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ncccc12)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-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The InChIKey is FXEXRGIVOAFXCR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-36-17-16-33(14-3-2-7-20-10-9-19-6-4-12-27-23(19)31-20)15-11-22(26(34)35)32-25-21-8-5-13-28-24(21)29-18-30-25/h5,8-10,13,18,22H,2-4,6-7,11-12,14-17H2,1H3,(H,27,31)(H,34,35)(H,28,29,30,32)/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-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid?
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 493.61 g/mol, XLogP of 3.00, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).