6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one

C58H51F2N15O5 — CID 170204379

IUPAC6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
SMILESCOCCOc1ncc(-c2ccc(=O)n(Cc3cnc(-c4cc(=O)n(Cc5ccc(-c6cc(=O)n(Cc7cncc(F)c7)nc6-c6ccc(N[C@@H]7CC8CC7C8)nc6)nc5)nc4-c4ccc(NC56CC(C5)C6)nc4)c(F)c3)n2)cn1
InChIInChI=1S/C58H51F2N15O5/c1-79-10-11-80-57-66-27-41(28-67-57)46-6-9-51(76)73(70-46)32-36-15-45(60)56(65-24-36)44-18-53(78)74(72-55(44)39-4-8-50(64-26-39)69-58-19-37(20-58)21-58)30-33-2-5-47(62-23-33)43-17-52(77)75(31-35-14-42(59)29-61-22-35)71-54(43)38-3-7-49(63-25-38)68-48-16-34-12-40(48)13-34/h2-9,14-15,17-18,22-29,34,37,40,48H,10-13,16,19-21,30-32H2,1H3,(H,63,68)(H,64,69)/t34?,37?,40?,48-,58?/m1/s1
InChIKeyBVWKCGDQZWDIPE-ISHVZELJSA-N
MW1076.14 g/mol
LogP7.08
Rot. Bonds19

About 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one

6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one (PubChem CID 170204379) has the molecular formula C58H51F2N15O5 and a molecular weight of 1076.14 g/mol. Its IUPAC name is 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
PubChem CID170204379
Molecular FormulaC58H51F2N15O5
Molecular Weight1076.14 g/mol
Exact Mass1075.42
IUPAC Name6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
SMILESCOCCOc1ncc(-c2ccc(=O)n(Cc3cnc(-c4cc(=O)n(Cc5ccc(-c6cc(=O)n(Cc7cncc(F)c7)nc6-c6ccc(N[C@@H]7CC8CC7C8)nc6)nc5)nc4-c4ccc(NC56CC(C5)C6)nc4)c(F)c3)n2)cn1
InChIInChI=1S/C58H51F2N15O5/c1-79-10-11-80-57-66-27-41(28-67-57)46-6-9-51(76)73(70-46)32-36-15-45(60)56(65-24-36)44-18-53(78)74(72-55(44)39-4-8-50(64-26-39)69-58-19-37(20-58)21-58)30-33-2-5-47(62-23-33)43-17-52(77)75(31-35-14-42(59)29-61-22-35)71-54(43)38-3-7-49(63-25-38)68-48-16-34-12-40(48)13-34/h2-9,14-15,17-18,22-29,34,37,40,48H,10-13,16,19-21,30-32H2,1H3,(H,63,68)(H,64,69)/t34?,37?,40?,48-,58?/m1/s1
InChIKeyBVWKCGDQZWDIPE-ISHVZELJSA-N
XLogP7.08
TPSA237.42 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.14
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one?
The IUPAC name of 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one (CID 170204379) is 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one is COCCOc1ncc(-c2ccc(=O)n(Cc3cnc(-c4cc(=O)n(Cc5ccc(-c6cc(=O)n(Cc7cncc(F)c7)nc6-c6ccc(N[C@@H]7CC8CC7C8)nc6)nc5)nc4-c4ccc(NC56CC(C5)C6)nc4)c(F)c3)n2)cn1.
What is the InChIKey of 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one?
The InChIKey is BVWKCGDQZWDIPE-ISHVZELJSA-N. The full InChI is InChI=1S/C58H51F2N15O5/c1-79-10-11-80-57-66-27-41(28-67-57)46-6-9-51(76)73(70-46)32-36-15-45(60)56(65-24-36)44-18-53(78)74(72-55(44)39-4-8-50(64-26-39)69-58-19-37(20-58)21-58)30-33-2-5-47(62-23-33)43-17-52(77)75(31-35-14-42(59)29-61-22-35)71-54(43)38-3-7-49(63-25-38)68-48-16-34-12-40(48)13-34/h2-9,14-15,17-18,22-29,34,37,40,48H,10-13,16,19-21,30-32H2,1H3,(H,63,68)(H,64,69)/t34?,37?,40?,48-,58?/m1/s1.
What are the key properties of 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one?
6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one has a molecular weight of 1076.14 g/mol, XLogP of 7.08, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(2R)-2-bicyclo[2.1.1]hexanyl]amino]-3-pyridinyl]-5-[5-[[3-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-4-[3-fluoro-5-[[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-2-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one is sourced from PubChem (CID 170204379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).