N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane

C54H90F2N12O8 — CID 167449404

About N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane

N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane (PubChem CID 167449404) has the molecular formula C54H90F2N12O8 and a molecular weight of 1073.39 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane
• PubChem CID: 167449404
• Molecular Formula: C54H90F2N12O8
• Molecular Weight: 1073.39 g/mol
• Exact Mass: 1072.70
• IUPAC Name: N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane
• SMILES: CCC.CCC.CCCCOCCOC(C)(C)CN.CNC(C)CCCNC(N)=O.Fc1cnc2[nH]cc(-c3ncc(F)c(NC4CC5CCC4CC5)n3)c2c1.O=CCNC=O.O=CNOCc1ccc(NC=O)cc1
• InChI: InChI=1S/C19H19F2N5.C10H23NO2.C9H10N2O3.C7H17N3O.C3H5NO2.2C3H8/c20-12-6-13-14(8-23-17(13)22-7-12)18-24-9-15(21)19(26-18)25-16-5-10-1-3-11(16)4-2-10;1-4-5-6-12-7-8-13-10(2,3)9-11;12-6-10-9-3-1-8(2-4-9)5-14-11-7-13;1-6(9-2)4-3-5-10-7(8)11;5-2-1-4-3-6;2*1-3-2/h6-11,16H,1-5H2,(H,22,23)(H,24,25,26);4-9,11H2,1-3H3;1-4,6-7H,5H2,(H,10,12)(H,11,13);6,9H,3-5H2,1-2H3,(H3,8,10,11);2-3H,1H2,(H,4,6);2*3H2,1-2H3
• InChIKey: CYTXYTHHIQWNND-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 291.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.39
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane?

The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane (CID 167449404) is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane.

What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane?

The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane is CCC.CCC.CCCCOCCOC(C)(C)CN.CNC(C)CCCNC(N)=O.Fc1cnc2[nH]cc(-c3ncc(F)c(NC4CC5CCC4CC5)n3)c2c1.O=CCNC=O.O=CNOCc1ccc(NC=O)cc1.

What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane?

The InChIKey is CYTXYTHHIQWNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5.C10H23NO2.C9H10N2O3.C7H17N3O.C3H5NO2.2C3H8/c20-12-6-13-14(8-23-17(13)22-7-12)18-24-9-15(21)19(26-18)25-16-5-10-1-3-11(16)4-2-10;1-4-5-6-12-7-8-13-10(2,3)9-11;12-6-10-9-3-1-8(2-4-9)5-14-11-7-13;1-6(9-2)4-3-5-10-7(8)11;5-2-1-4-3-6;2*1-3-2/h6-11,16H,1-5H2,(H,22,23)(H,24,25,26);4-9,11H2,1-3H3;1-4,6-7H,5H2,(H,10,12)(H,11,13);6,9H,3-5H2,1-2H3,(H3,8,10,11);2-3H,1H2,(H,4,6);2*3H2,1-2H3.

What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane?

N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane has a molecular weight of 1073.39 g/mol, XLogP of 8.08, 25 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane is sourced from PubChem (CID 167449404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).