(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid

C25H34F2N8O3 — CID 139464165

About (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 139464165) has the molecular formula C25H34F2N8O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid
• PubChem CID: 139464165
• Molecular Formula: C25H34F2N8O3
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.27
• IUPAC Name: (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1ncnc2[nH]ncc12
• InChI: InChI=1S/C25H34F2N8O3/c26-21(27)15-38-13-12-35(10-2-1-5-18-7-6-17-4-3-9-28-22(17)32-18)11-8-20(25(36)37)33-23-19-14-31-34-24(19)30-16-29-23/h6-7,14,16,20-21H,1-5,8-13,15H2,(H,28,32)(H,36,37)(H2,29,30,31,33,34)/t20-/m0/s1
• InChIKey: WXDDTAZLLHUKPR-FQEVSTJZSA-N
• XLogP: 2.97
• TPSA: 141.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
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-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid?

The IUPAC name of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid (CID 139464165) is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid.

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

The canonical SMILES for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1ncnc2[nH]ncc12.

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

The InChIKey is WXDDTAZLLHUKPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34F2N8O3/c26-21(27)15-38-13-12-35(10-2-1-5-18-7-6-17-4-3-9-28-22(17)32-18)11-8-20(25(36)37)33-23-19-14-31-34-24(19)30-16-29-23/h6-7,14,16,20-21H,1-5,8-13,15H2,(H,28,32)(H,36,37)(H2,29,30,31,33,34)/t20-/m0/s1.

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

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 532.60 g/mol, XLogP of 2.97, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).