1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine

C28H34F2N8O3 — CID 169322983

About 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 169322983) has the molecular formula C28H34F2N8O3 and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 169322983
• Molecular Formula: C28H34F2N8O3
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.27
• IUPAC Name: 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: CN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(N3CC(C)(C)c4nc(C5CC5)ccc43)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H34F2N8O3/c1-28(2)16-37(20-9-8-18(17-6-7-17)32-25(20)28)24-10-11-31-27(34-24)33-19-14-22(38(39)40)21(15-23(19)41-26(29)30)36(5)13-12-35(3)4/h8-11,14-15,17,26H,6-7,12-13,16H2,1-5H3,(H,31,33,34)
• InChIKey: SCOILTHVHFZAIK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 112.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 169322983) is 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine is CN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(N3CC(C)(C)c4nc(C5CC5)ccc43)n2)cc1[N+](=O)[O-].

What is the InChIKey of 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is SCOILTHVHFZAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O3/c1-28(2)16-37(20-9-8-18(17-6-7-17)32-25(20)28)24-10-11-31-27(34-24)33-19-14-22(38(39)40)21(15-23(19)41-26(29)30)36(5)13-12-35(3)4/h8-11,14-15,17,26H,6-7,12-13,16H2,1-5H3,(H,31,33,34).

What are the key properties of 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 568.63 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(5-cyclopropyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]-2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 169322983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).