[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate

C63H81F2N11O14S2 — CID 175624042

About [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate (PubChem CID 175624042) has the molecular formula C63H81F2N11O14S2 and a molecular weight of 1318.53 g/mol. Its IUPAC name is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate.

Molecular Properties

• Compound Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate
• PubChem CID: 175624042
• Molecular Formula: C63H81F2N11O14S2
• Molecular Weight: 1318.53 g/mol
• Exact Mass: 1317.54
• IUPAC Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate
• SMILES: CCCCOCCOCCOCCOCCOCCOCCNC(=O)C(CSSCCCC(=O)OCc1ccc(-c2ccnc3ccc(-c4cnc(OC)c(N)c4)cc23)cn1)NC(=O)CCC(=O)NCc1cc(C(=O)NC(C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1
• InChI: InChI=1S/C63H81F2N11O14S2/c1-4-5-19-84-21-23-86-25-27-88-29-30-89-28-26-87-24-22-85-20-18-70-60(81)55(75-57(78)13-12-56(77)72-39-49-32-45(14-16-68-49)59(80)74-43(2)62(82)76-42-63(64,65)35-50(76)36-66)41-92-91-31-6-7-58(79)90-40-48-10-8-46(37-71-48)51-15-17-69-54-11-9-44(33-52(51)54)47-34-53(67)61(83-3)73-38-47/h8-11,14-17,32-34,37-38,43,50,55H,4-7,12-13,18-31,35,39-42,67H2,1-3H3,(H,70,81)(H,72,77)(H,74,80)(H,75,78)/t43?,50-,55?/m0/s1
• InChIKey: GDXXXYWUCZSBJH-IIJZMLBISA-N
• XLogP: 6.02
• TPSA: 328.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.53
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate?

The IUPAC name of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate (CID 175624042) is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate.

What is the SMILES notation for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate?

The canonical SMILES for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate is CCCCOCCOCCOCCOCCOCCOCCNC(=O)C(CSSCCCC(=O)OCc1ccc(-c2ccnc3ccc(-c4cnc(OC)c(N)c4)cc23)cn1)NC(=O)CCC(=O)NCc1cc(C(=O)NC(C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1.

What is the InChIKey of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate?

The InChIKey is GDXXXYWUCZSBJH-IIJZMLBISA-N. The full InChI is InChI=1S/C63H81F2N11O14S2/c1-4-5-19-84-21-23-86-25-27-88-29-30-89-28-26-87-24-22-85-20-18-70-60(81)55(75-57(78)13-12-56(77)72-39-49-32-45(14-16-68-49)59(80)74-43(2)62(82)76-42-63(64,65)35-50(76)36-66)41-92-91-31-6-7-58(79)90-40-48-10-8-46(37-71-48)51-15-17-69-54-11-9-44(33-52(51)54)47-34-53(67)61(83-3)73-38-47/h8-11,14-17,32-34,37-38,43,50,55H,4-7,12-13,18-31,35,39-42,67H2,1-3H3,(H,70,81)(H,72,77)(H,74,80)(H,75,78)/t43?,50-,55?/m0/s1.

What are the key properties of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate?

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate has a molecular weight of 1318.53 g/mol, XLogP of 6.02, 43 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[3-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-oxopropyl]disulfanyl]butanoate is sourced from PubChem (CID 175624042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).