1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one

C26H33FN10O — CID 58287198

About 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one

1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one (PubChem CID 58287198) has the molecular formula C26H33FN10O and a molecular weight of 520.62 g/mol. Its IUPAC name is 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

• Compound Name: 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
• PubChem CID: 58287198
• Molecular Formula: C26H33FN10O
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.28
• IUPAC Name: 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
• SMILES: [C-]#[N+]c1cnc(Nc2cc(-n3nnn(C)c3=O)c(C3CC3)cc2F)nc1NC1CC(C)(C)N(C)C(C)(C)C1
• InChI: InChI=1S/C26H33FN10O/c1-25(2)12-16(13-26(3,4)36(25)7)30-22-20(28-5)14-29-23(32-22)31-19-11-21(37-24(38)35(6)33-34-37)17(10-18(19)27)15-8-9-15/h10-11,14-16H,8-9,12-13H2,1-4,6-7H3,(H2,29,30,31,32)
• InChIKey: OPDDAOKIOZLDHE-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 110.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?

The IUPAC name of 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one (CID 58287198) is 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one.

What is the SMILES notation for 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?

The canonical SMILES for 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one is [C-]#[N+]c1cnc(Nc2cc(-n3nnn(C)c3=O)c(C3CC3)cc2F)nc1NC1CC(C)(C)N(C)C(C)(C)C1.

What is the InChIKey of 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?

The InChIKey is OPDDAOKIOZLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN10O/c1-25(2)12-16(13-26(3,4)36(25)7)30-22-20(28-5)14-29-23(32-22)31-19-11-21(37-24(38)35(6)33-34-37)17(10-18(19)27)15-8-9-15/h10-11,14-16H,8-9,12-13H2,1-4,6-7H3,(H2,29,30,31,32).

What are the key properties of 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?

1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one has a molecular weight of 520.62 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 58287198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).