N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide

C47H54F3N11O5 — CID 123201125

About N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide (PubChem CID 123201125) has the molecular formula C47H54F3N11O5 and a molecular weight of 910.01 g/mol. Its IUPAC name is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide
• PubChem CID: 123201125
• Molecular Formula: C47H54F3N11O5
• Molecular Weight: 910.01 g/mol
• Exact Mass: 909.43
• IUPAC Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide
• SMILES: COc1ncnc2ccc(Nc3cc(NC4CC4N(c4ccc5ncccc5c4)c4cc(NCC(C)(C)F)c(C(=O)NCC(F)C(C)(C)O)cn4)c(C(=O)NCC(F)C(C)(C)O)cn3)cc12
• InChI: InChI=1S/C47H54F3N11O5/c1-45(2,50)24-56-34-19-41(53-21-30(34)42(62)54-22-38(48)46(3,4)64)61(28-11-13-32-26(15-28)9-8-14-51-32)37-17-36(37)60-35-18-40(52-20-31(35)43(63)55-23-39(49)47(5,6)65)59-27-10-12-33-29(16-27)44(66-7)58-25-57-33/h8-16,18-21,25,36-39,64-65H,17,22-24H2,1-7H3,(H,53,56)(H,54,62)(H,55,63)(H2,52,59,60)
• InChIKey: UOAJVZUQVZTGIW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 211.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	910.01
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide?

The IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide (CID 123201125) is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide is COc1ncnc2ccc(Nc3cc(NC4CC4N(c4ccc5ncccc5c4)c4cc(NCC(C)(C)F)c(C(=O)NCC(F)C(C)(C)O)cn4)c(C(=O)NCC(F)C(C)(C)O)cn3)cc12.

What is the InChIKey of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide?

The InChIKey is UOAJVZUQVZTGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F3N11O5/c1-45(2,50)24-56-34-19-41(53-21-30(34)42(62)54-22-38(48)46(3,4)64)61(28-11-13-32-26(15-28)9-8-14-51-32)37-17-36(37)60-35-18-40(52-20-31(35)43(63)55-23-39(49)47(5,6)65)59-27-10-12-33-29(16-27)44(66-7)58-25-57-33/h8-16,18-21,25,36-39,64-65H,17,22-24H2,1-7H3,(H,53,56)(H,54,62)(H,55,63)(H2,52,59,60).

What are the key properties of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide?

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide has a molecular weight of 910.01 g/mol, XLogP of 6.95, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 123201125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).