[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C27H32FN9O4 — CID 126561770

About [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126561770) has the molecular formula C27H32FN9O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

• Compound Name: [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• PubChem CID: 126561770
• Molecular Formula: C27H32FN9O4
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.26
• IUPAC Name: [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• SMILES: NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCc4cnn(C5CCCCO5)c4)CC3)nc2)c1F
• InChI: InChI=1S/C27H32FN9O4/c28-24-19(17-40-27(38)34-25(29)30)4-3-5-22(24)20-13-31-26(32-14-20)36-9-7-21(8-10-36)35-41-16-18-12-33-37(15-18)23-6-1-2-11-39-23/h3-5,12-15,23H,1-2,6-11,16-17H2,(H4,29,30,34,38)
• InChIKey: PKZRTNOUUDKGNA-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 168.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The IUPAC name of [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126561770) is [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

What is the SMILES notation for [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The canonical SMILES for [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCc4cnn(C5CCCCO5)c4)CC3)nc2)c1F.

What is the InChIKey of [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The InChIKey is PKZRTNOUUDKGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9O4/c28-24-19(17-40-27(38)34-25(29)30)4-3-5-22(24)20-13-31-26(32-14-20)36-9-7-21(8-10-36)35-41-16-18-12-33-37(15-18)23-6-1-2-11-39-23/h3-5,12-15,23H,1-2,6-11,16-17H2,(H4,29,30,34,38).

What are the key properties of [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 565.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126561770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).