(2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide

C29H33FN6O3 — CID 90714792

About (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide

(2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide (PubChem CID 90714792) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide
• PubChem CID: 90714792
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• IUPAC Name: (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide
• SMILES: NCCCC[C@H](N)C(=O)Nc1ccc(-c2oc3ncnc(N4CCC(O)CC4)c3c2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H33FN6O3/c30-20-8-4-18(5-9-20)24-25-27(36-15-12-22(37)13-16-36)33-17-34-29(25)39-26(24)19-6-10-21(11-7-19)35-28(38)23(32)3-1-2-14-31/h4-11,17,22-23,37H,1-3,12-16,31-32H2,(H,35,38)/t23-/m0/s1
• InChIKey: NLPTURJCJJOCAK-QHCPKHFHSA-N
• XLogP: 4.05
• TPSA: 143.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
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)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide (CID 90714792) is (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide is NCCCC[C@H](N)C(=O)Nc1ccc(-c2oc3ncnc(N4CCC(O)CC4)c3c2-c2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide?

The InChIKey is NLPTURJCJJOCAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33FN6O3/c30-20-8-4-18(5-9-20)24-25-27(36-15-12-22(37)13-16-36)33-17-34-29(25)39-26(24)19-6-10-21(11-7-19)35-28(38)23(32)3-1-2-14-31/h4-11,17,22-23,37H,1-3,12-16,31-32H2,(H,35,38)/t23-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide?

(2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide has a molecular weight of 532.62 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]hexanamide is sourced from PubChem (CID 90714792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).