8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine

C52H58FN11O2S — CID 170110682

IUPAC8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
SMILESCc1cc(F)ccc1[C@@H](C)Nc1nnc(Cc2ccc(CN(C)C)c(-c3ccc([C@@H](C)Nc4nnc(C)c5ncc(N6C7CCC6COC7)cc45)s3)c2)c2ncc(N3C4CCC3COC4)cc12
InChIInChI=1S/C52H58FN11O2S/c1-29-17-35(53)9-14-42(29)30(2)56-52-45-21-41(64-38-12-13-39(64)28-66-27-38)23-55-50(45)46(59-61-52)19-33-7-8-34(24-62(5)6)43(18-33)48-16-15-47(67-48)31(3)57-51-44-20-40(22-54-49(44)32(4)58-60-51)63-36-10-11-37(63)26-65-25-36/h7-9,14-18,20-23,30-31,36-39H,10-13,19,24-28H2,1-6H3,(H,56,61)(H,57,60)/t30-,31-,36?,37?,38?,39?/m1/s1
InChIKeyZKPHXCVKIQPLNR-LBAIQECMSA-N
MW920.18 g/mol
LogP9.58
Rot. Bonds13

About 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine

8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine (PubChem CID 170110682) has the molecular formula C52H58FN11O2S and a molecular weight of 920.18 g/mol. Its IUPAC name is 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound Name8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
PubChem CID170110682
Molecular FormulaC52H58FN11O2S
Molecular Weight920.18 g/mol
Exact Mass919.45
IUPAC Name8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
SMILESCc1cc(F)ccc1[C@@H](C)Nc1nnc(Cc2ccc(CN(C)C)c(-c3ccc([C@@H](C)Nc4nnc(C)c5ncc(N6C7CCC6COC7)cc45)s3)c2)c2ncc(N3C4CCC3COC4)cc12
InChIInChI=1S/C52H58FN11O2S/c1-29-17-35(53)9-14-42(29)30(2)56-52-45-21-41(64-38-12-13-39(64)28-66-27-38)23-55-50(45)46(59-61-52)19-33-7-8-34(24-62(5)6)43(18-33)48-16-15-47(67-48)31(3)57-51-44-20-40(22-54-49(44)32(4)58-60-51)63-36-10-11-37(63)26-65-25-36/h7-9,14-18,20-23,30-31,36-39H,10-13,19,24-28H2,1-6H3,(H,56,61)(H,57,60)/t30-,31-,36?,37?,38?,39?/m1/s1
InChIKeyZKPHXCVKIQPLNR-LBAIQECMSA-N
XLogP9.58
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.18
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine (CID 170110682) is 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine is Cc1cc(F)ccc1[C@@H](C)Nc1nnc(Cc2ccc(CN(C)C)c(-c3ccc([C@@H](C)Nc4nnc(C)c5ncc(N6C7CCC6COC7)cc45)s3)c2)c2ncc(N3C4CCC3COC4)cc12.
What is the InChIKey of 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine?
The InChIKey is ZKPHXCVKIQPLNR-LBAIQECMSA-N. The full InChI is InChI=1S/C52H58FN11O2S/c1-29-17-35(53)9-14-42(29)30(2)56-52-45-21-41(64-38-12-13-39(64)28-66-27-38)23-55-50(45)46(59-61-52)19-33-7-8-34(24-62(5)6)43(18-33)48-16-15-47(67-48)31(3)57-51-44-20-40(22-54-49(44)32(4)58-60-51)63-36-10-11-37(63)26-65-25-36/h7-9,14-18,20-23,30-31,36-39H,10-13,19,24-28H2,1-6H3,(H,56,61)(H,57,60)/t30-,31-,36?,37?,38?,39?/m1/s1.
What are the key properties of 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine?
8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine has a molecular weight of 920.18 g/mol, XLogP of 9.58, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(dimethylamino)methyl]-3-[5-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170110682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).