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

C29H35N7O2 — CID 139464137

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

(2S)-4-[(1-cyanocyclopropyl)methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139464137) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is (2S)-4-[(1-cyanocyclopropyl)methyl-[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-[(1-cyanocyclopropyl)methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• PubChem CID: 139464137
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: (2S)-4-[(1-cyanocyclopropyl)methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• SMILES: N#CC1(CN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncnc3ccccc23)C(=O)O)CC1
• InChI: InChI=1S/C29H35N7O2/c30-18-29(13-14-29)19-36(16-4-3-7-22-11-10-21-6-5-15-31-26(21)34-22)17-12-25(28(37)38)35-27-23-8-1-2-9-24(23)32-20-33-27/h1-2,8-11,20,25H,3-7,12-17,19H2,(H,31,34)(H,37,38)(H,32,33,35)/t25-/m0/s1
• InChIKey: CKHFVYNAFMZOSE-VWLOTQADSA-N
• XLogP: 4.27
• TPSA: 127.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1-cyanocyclopropyl)methyl-[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-[(1-cyanocyclopropyl)methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 139464137) is (2S)-4-[(1-cyanocyclopropyl)methyl-[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-[(1-cyanocyclopropyl)methyl-[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-[(1-cyanocyclopropyl)methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is N#CC1(CN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncnc3ccccc23)C(=O)O)CC1.

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

The InChIKey is CKHFVYNAFMZOSE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N7O2/c30-18-29(13-14-29)19-36(16-4-3-7-22-11-10-21-6-5-15-31-26(21)34-22)17-12-25(28(37)38)35-27-23-8-1-2-9-24(23)32-20-33-27/h1-2,8-11,20,25H,3-7,12-17,19H2,(H,31,34)(H,37,38)(H,32,33,35)/t25-/m0/s1.

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

(2S)-4-[(1-cyanocyclopropyl)methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 513.65 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(1-cyanocyclopropyl)methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).