tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide

C48H69ClN12O6 — CID 160999101

IUPACtert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.Cc1cc(C)cc(Nc2cc(Cl)nnc2C(N)=O)c1.Cc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)nnc2C(N)=O)c1
InChIInChI=1S/C24H34N6O3.C13H13ClN4O.C11H22N2O2/c1-14-10-15(2)12-16(11-14)26-19-13-20(29-30-21(19)22(25)31)27-17-8-6-7-9-18(17)28-23(32)33-24(3,4)5;1-7-3-8(2)5-9(4-7)16-10-6-11(14)17-18-12(10)13(15)19;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h10-13,17-18H,6-9H2,1-5H3,(H2,25,31)(H,28,32)(H2,26,27,29);3-6H,1-2H3,(H2,15,19)(H,16,17);8-9H,4-7,12H2,1-3H3,(H,13,14)/t17-,18+;;8-,9+/m1.1/s1
InChIKeyTVPZVPRVTCIWHQ-XKSJNOHHSA-N
MW945.61 g/mol
LogP8.55
Rot. Bonds10

About tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide

tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide (PubChem CID 160999101) has the molecular formula C48H69ClN12O6 and a molecular weight of 945.61 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide
PubChem CID160999101
Molecular FormulaC48H69ClN12O6
Molecular Weight945.61 g/mol
Exact Mass944.52
IUPAC Nametert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.Cc1cc(C)cc(Nc2cc(Cl)nnc2C(N)=O)c1.Cc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)nnc2C(N)=O)c1
InChIInChI=1S/C24H34N6O3.C13H13ClN4O.C11H22N2O2/c1-14-10-15(2)12-16(11-14)26-19-13-20(29-30-21(19)22(25)31)27-17-8-6-7-9-18(17)28-23(32)33-24(3,4)5;1-7-3-8(2)5-9(4-7)16-10-6-11(14)17-18-12(10)13(15)19;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h10-13,17-18H,6-9H2,1-5H3,(H2,25,31)(H,28,32)(H2,26,27,29);3-6H,1-2H3,(H2,15,19)(H,16,17);8-9H,4-7,12H2,1-3H3,(H,13,14)/t17-,18+;;8-,9+/m1.1/s1
InChIKeyTVPZVPRVTCIWHQ-XKSJNOHHSA-N
XLogP8.55
TPSA276.51 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500945.61
LogP ≤ 58.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide?
The IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide (CID 160999101) is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.Cc1cc(C)cc(Nc2cc(Cl)nnc2C(N)=O)c1.Cc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)nnc2C(N)=O)c1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide?
The InChIKey is TVPZVPRVTCIWHQ-XKSJNOHHSA-N. The full InChI is InChI=1S/C24H34N6O3.C13H13ClN4O.C11H22N2O2/c1-14-10-15(2)12-16(11-14)26-19-13-20(29-30-21(19)22(25)31)27-17-8-6-7-9-18(17)28-23(32)33-24(3,4)5;1-7-3-8(2)5-9(4-7)16-10-6-11(14)17-18-12(10)13(15)19;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h10-13,17-18H,6-9H2,1-5H3,(H2,25,31)(H,28,32)(H2,26,27,29);3-6H,1-2H3,(H2,15,19)(H,16,17);8-9H,4-7,12H2,1-3H3,(H,13,14)/t17-,18+;;8-,9+/m1.1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide?
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide has a molecular weight of 945.61 g/mol, XLogP of 8.55, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide is sourced from PubChem (CID 160999101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).