5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C38H38FN9O3S2 — CID 126496316

IUPAC5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3(c4ccc(OCNc5c(C(=O)NC6CN(Cc7ccc(F)cc7)C6)sc6nnc(C)c(C)c56)cc4)CC3)c(N)c2c1C
InChIInChI=1S/C38H38FN9O3S2/c1-19-21(3)44-46-36-28(19)30(40)32(52-36)35(50)43-38(13-14-38)24-7-11-27(12-8-24)51-18-41-31-29-20(2)22(4)45-47-37(29)53-33(31)34(49)42-26-16-48(17-26)15-23-5-9-25(39)10-6-23/h5-12,26,41H,13-18,40H2,1-4H3,(H,42,49)(H,43,50)
InChIKeyUQFUWNUFZFBSHG-UHFFFAOYSA-N
MW751.91 g/mol
LogP6.13
Rot. Bonds11

About 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 126496316) has the molecular formula C38H38FN9O3S2 and a molecular weight of 751.91 g/mol. Its IUPAC name is 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID126496316
Molecular FormulaC38H38FN9O3S2
Molecular Weight751.91 g/mol
Exact Mass751.25
IUPAC Name5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3(c4ccc(OCNc5c(C(=O)NC6CN(Cc7ccc(F)cc7)C6)sc6nnc(C)c(C)c56)cc4)CC3)c(N)c2c1C
InChIInChI=1S/C38H38FN9O3S2/c1-19-21(3)44-46-36-28(19)30(40)32(52-36)35(50)43-38(13-14-38)24-7-11-27(12-8-24)51-18-41-31-29-20(2)22(4)45-47-37(29)53-33(31)34(49)42-26-16-48(17-26)15-23-5-9-25(39)10-6-23/h5-12,26,41H,13-18,40H2,1-4H3,(H,42,49)(H,43,50)
InChIKeyUQFUWNUFZFBSHG-UHFFFAOYSA-N
XLogP6.13
TPSA160.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.91
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-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-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 126496316) is 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3(c4ccc(OCNc5c(C(=O)NC6CN(Cc7ccc(F)cc7)C6)sc6nnc(C)c(C)c56)cc4)CC3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is UQFUWNUFZFBSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN9O3S2/c1-19-21(3)44-46-36-28(19)30(40)32(52-36)35(50)43-38(13-14-38)24-7-11-27(12-8-24)51-18-41-31-29-20(2)22(4)45-47-37(29)53-33(31)34(49)42-26-16-48(17-26)15-23-5-9-25(39)10-6-23/h5-12,26,41H,13-18,40H2,1-4H3,(H,42,49)(H,43,50).
What are the key properties of 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 751.91 g/mol, XLogP of 6.13, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 126496316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).