(2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid

C27H35N7O3 — CID 139464215

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

(2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid (PubChem CID 139464215) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
• PubChem CID: 139464215
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccn1)Nc1ccncn1
• InChI: InChI=1S/C27H35N7O3/c35-27(36)23(33-24-11-15-28-20-31-24)12-17-34(18-19-37-25-8-1-3-13-29-25)16-4-2-7-22-10-9-21-6-5-14-30-26(21)32-22/h1,3,8-11,13,15,20,23H,2,4-7,12,14,16-19H2,(H,30,32)(H,35,36)(H,28,31,33)/t23-/m0/s1
• InChIKey: YHOWXRAKBCFYCQ-QHCPKHFHSA-N
• XLogP: 3.28
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?

The IUPAC name of (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid (CID 139464215) is (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?

The canonical SMILES for (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccn1)Nc1ccncn1.

What is the InChIKey of (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?

The InChIKey is YHOWXRAKBCFYCQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N7O3/c35-27(36)23(33-24-11-15-28-20-31-24)12-17-34(18-19-37-25-8-1-3-13-29-25)16-4-2-7-22-10-9-21-6-5-14-30-26(21)32-22/h1,3,8-11,13,15,20,23H,2,4-7,12,14,16-19H2,(H,30,32)(H,35,36)(H,28,31,33)/t23-/m0/s1.

What are the key properties of (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?

(2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid has a molecular weight of 505.62 g/mol, XLogP of 3.28, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).