5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide

C33H33F2N11O3S2 — CID 162592466

IUPAC5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCC1=NN(Cc2c(C)nnc3sc(C(=O)NCc4ccc(OC(F)F)cn4)c(N)c23)C2SC(C(=O)NC3CN(c4cccnc4)C3)=C(N)C2=C1C
InChIInChI=1S/C33H33F2N11O3S2/c1-15-16(2)44-46(32-23(15)25(36)28(51-32)30(48)41-19-12-45(13-19)20-5-4-8-38-10-20)14-22-17(3)42-43-31-24(22)26(37)27(50-31)29(47)40-9-18-6-7-21(11-39-18)49-33(34)35/h4-8,10-11,19,32-33H,9,12-14,36-37H2,1-3H3,(H,40,47)(H,41,48)
InChIKeyDINZZFUBWUKKDW-UHFFFAOYSA-N
MW733.83 g/mol
LogP3.66
Rot. Bonds10

About 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 162592466) has the molecular formula C33H33F2N11O3S2 and a molecular weight of 733.83 g/mol. Its IUPAC name is 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID162592466
Molecular FormulaC33H33F2N11O3S2
Molecular Weight733.83 g/mol
Exact Mass733.22
IUPAC Name5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCC1=NN(Cc2c(C)nnc3sc(C(=O)NCc4ccc(OC(F)F)cn4)c(N)c23)C2SC(C(=O)NC3CN(c4cccnc4)C3)=C(N)C2=C1C
InChIInChI=1S/C33H33F2N11O3S2/c1-15-16(2)44-46(32-23(15)25(36)28(51-32)30(48)41-19-12-45(13-19)20-5-4-8-38-10-20)14-22-17(3)42-43-31-24(22)26(37)27(50-31)29(47)40-9-18-6-7-21(11-39-18)49-33(34)35/h4-8,10-11,19,32-33H,9,12-14,36-37H2,1-3H3,(H,40,47)(H,41,48)
InChIKeyDINZZFUBWUKKDW-UHFFFAOYSA-N
XLogP3.66
TPSA189.87 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.83
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide (CID 162592466) is 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide is CC1=NN(Cc2c(C)nnc3sc(C(=O)NCc4ccc(OC(F)F)cn4)c(N)c23)C2SC(C(=O)NC3CN(c4cccnc4)C3)=C(N)C2=C1C.
What is the InChIKey of 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is DINZZFUBWUKKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N11O3S2/c1-15-16(2)44-46(32-23(15)25(36)28(51-32)30(48)41-19-12-45(13-19)20-5-4-8-38-10-20)14-22-17(3)42-43-31-24(22)26(37)27(50-31)29(47)40-9-18-6-7-21(11-39-18)49-33(34)35/h4-8,10-11,19,32-33H,9,12-14,36-37H2,1-3H3,(H,40,47)(H,41,48).
What are the key properties of 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 733.83 g/mol, XLogP of 3.66, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 162592466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).