N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine

C26H31F2N9O — CID 146783333

About N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine

N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine (PubChem CID 146783333) has the molecular formula C26H31F2N9O and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine.

Molecular Properties

• Compound Name: N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine
• PubChem CID: 146783333
• Molecular Formula: C26H31F2N9O
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine
• SMILES: CC1=NC2=C(N1C(C)(C)C)C=C(C=C2F)C3=NC(=NC=C3F)NC4=NC5=C(CN(CC5)CC(N)NO)C=C4
• InChI: InChI=1S/C26H31F2N9O/c1-14-31-24-17(27)9-16(10-20(24)37(14)26(2,3)4)23-18(28)11-30-25(34-23)33-22-6-5-15-12-36(13-21(29)35-38)8-7-19(15)32-22/h5-6,9-11,21,35,38H,7-8,12-13,29H2,1-4H3,(H,30,32,33,34)
• InChIKey: RUCJDTGDERTQMV-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 130.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: 790

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine?

The IUPAC name of N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine (CID 146783333) is N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine.

What is the SMILES notation for N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine?

The canonical SMILES for N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine is CC1=NC2=C(N1C(C)(C)C)C=C(C=C2F)C3=NC(=NC=C3F)NC4=NC5=C(CN(CC5)CC(N)NO)C=C4.

What is the InChIKey of N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine?

The InChIKey is RUCJDTGDERTQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N9O/c1-14-31-24-17(27)9-16(10-20(24)37(14)26(2,3)4)23-18(28)11-30-25(34-23)33-22-6-5-15-12-36(13-21(29)35-38)8-7-19(15)32-22/h5-6,9-11,21,35,38H,7-8,12-13,29H2,1-4H3,(H,30,32,33,34).

What are the key properties of N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine?

N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine has a molecular weight of 523.60 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]hydroxylamine is sourced from PubChem (CID 146783333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).