5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C38H41FN10O4S2 — CID 123661598

IUPAC5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)c4cc(F)cc(C5CCCC5C(=O)N5CCN(C(=O)c6sc7nnc(C)c(C)c7c6N)CC5)c4)C3)c(N)c2c1C
InChIInChI=1S/C38H41FN10O4S2/c1-17-19(3)43-45-34-27(17)29(40)31(54-34)33(50)42-24-15-49(16-24)36(51)22-12-21(13-23(39)14-22)25-6-5-7-26(25)37(52)47-8-10-48(11-9-47)38(53)32-30(41)28-18(2)20(4)44-46-35(28)55-32/h12-14,24-26H,5-11,15-16,40-41H2,1-4H3,(H,42,50)
InChIKeyRDGTZYPXXCCCTP-UHFFFAOYSA-N
MW784.94 g/mol
LogP4.36
Rot. Bonds6

About 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 123661598) has the molecular formula C38H41FN10O4S2 and a molecular weight of 784.94 g/mol. Its IUPAC name is 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID123661598
Molecular FormulaC38H41FN10O4S2
Molecular Weight784.94 g/mol
Exact Mass784.27
IUPAC Name5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)c4cc(F)cc(C5CCCC5C(=O)N5CCN(C(=O)c6sc7nnc(C)c(C)c7c6N)CC5)c4)C3)c(N)c2c1C
InChIInChI=1S/C38H41FN10O4S2/c1-17-19(3)43-45-34-27(17)29(40)31(54-34)33(50)42-24-15-49(16-24)36(51)22-12-21(13-23(39)14-22)25-6-5-7-26(25)37(52)47-8-10-48(11-9-47)38(53)32-30(41)28-18(2)20(4)44-46-35(28)55-32/h12-14,24-26H,5-11,15-16,40-41H2,1-4H3,(H,42,50)
InChIKeyRDGTZYPXXCCCTP-UHFFFAOYSA-N
XLogP4.36
TPSA193.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.94
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 123661598) is 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CN(C(=O)c4cc(F)cc(C5CCCC5C(=O)N5CCN(C(=O)c6sc7nnc(C)c(C)c7c6N)CC5)c4)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is RDGTZYPXXCCCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN10O4S2/c1-17-19(3)43-45-34-27(17)29(40)31(54-34)33(50)42-24-15-49(16-24)36(51)22-12-21(13-23(39)14-22)25-6-5-7-26(25)37(52)47-8-10-48(11-9-47)38(53)32-30(41)28-18(2)20(4)44-46-35(28)55-32/h12-14,24-26H,5-11,15-16,40-41H2,1-4H3,(H,42,50).
What are the key properties of 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 784.94 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[3-[2-[4-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)piperazine-1-carbonyl]cyclopentyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 123661598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).