(NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine

C24H23F2IN8O — CID 172957900

About (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine

(NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine (PubChem CID 172957900) has the molecular formula C24H23F2IN8O and a molecular weight of 604.40 g/mol. Its IUPAC name is (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine
• PubChem CID: 172957900
• Molecular Formula: C24H23F2IN8O
• Molecular Weight: 604.40 g/mol
• Exact Mass: 604.10
• IUPAC Name: (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine
• SMILES: CC(C)n1c(I)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C/C=N/O)C5)ncc3F)cc21
• InChI: InChI=1S/C24H23F2IN8O/c1-13(2)35-19-10-15(9-16(25)22(19)32-23(35)27)21-17(26)11-28-24(33-21)31-20-4-3-14-12-34(8-6-29-36)7-5-18(14)30-20/h3-4,6,9-11,13,36H,5,7-8,12H2,1-2H3,(H,28,30,31,33)/b29-6+
• InChIKey: FHZVMFYGUQOKFC-FMSSBYAVSA-N
• XLogP: 4.91
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.40
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine?

The IUPAC name of (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine (CID 172957900) is (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine is CC(C)n1c(I)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C/C=N/O)C5)ncc3F)cc21.

What is the InChIKey of (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine?

The InChIKey is FHZVMFYGUQOKFC-FMSSBYAVSA-N. The full InChI is InChI=1S/C24H23F2IN8O/c1-13(2)35-19-10-15(9-16(25)22(19)32-23(35)27)21-17(26)11-28-24(33-21)31-20-4-3-14-12-34(8-6-29-36)7-5-18(14)30-20/h3-4,6,9-11,13,36H,5,7-8,12H2,1-2H3,(H,28,30,31,33)/b29-6+.

What are the key properties of (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine?

(NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine has a molecular weight of 604.40 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[2-[2-[[5-fluoro-4-(7-fluoro-2-iodo-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 172957900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).