tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate

C25H31ClN8O4 — CID 155114759

IUPACtert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
SMILESC[C@H](COCc1cc(N)c2nn(C)cc2c1)NC(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12
InChIInChI=1S/C25H31ClN8O4/c1-14(12-37-13-15-7-16-11-32(5)31-21(16)17(27)8-15)29-23(35)19-10-28-22-18(9-20(26)30-34(19)22)33(6)24(36)38-25(2,3)4/h7-11,14H,12-13,27H2,1-6H3,(H,29,35)/t14-/m1/s1
InChIKeyBJDPETGIMHMNKT-CQSZACIVSA-N
MW543.03 g/mol
LogP3.56
Rot. Bonds7

About tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate

tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (PubChem CID 155114759) has the molecular formula C25H31ClN8O4 and a molecular weight of 543.03 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
PubChem CID155114759
Molecular FormulaC25H31ClN8O4
Molecular Weight543.03 g/mol
Exact Mass542.22
IUPAC Nametert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
SMILESC[C@H](COCc1cc(N)c2nn(C)cc2c1)NC(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12
InChIInChI=1S/C25H31ClN8O4/c1-14(12-37-13-15-7-16-11-32(5)31-21(16)17(27)8-15)29-23(35)19-10-28-22-18(9-20(26)30-34(19)22)33(6)24(36)38-25(2,3)4/h7-11,14H,12-13,27H2,1-6H3,(H,29,35)/t14-/m1/s1
InChIKeyBJDPETGIMHMNKT-CQSZACIVSA-N
XLogP3.56
TPSA141.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.03
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (CID 155114759) is tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is C[C@H](COCc1cc(N)c2nn(C)cc2c1)NC(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12.
What is the InChIKey of tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The InChIKey is BJDPETGIMHMNKT-CQSZACIVSA-N. The full InChI is InChI=1S/C25H31ClN8O4/c1-14(12-37-13-15-7-16-11-32(5)31-21(16)17(27)8-15)29-23(35)19-10-28-22-18(9-20(26)30-34(19)22)33(6)24(36)38-25(2,3)4/h7-11,14H,12-13,27H2,1-6H3,(H,29,35)/t14-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate has a molecular weight of 543.03 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2R)-1-[(7-amino-2-methylindazol-5-yl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is sourced from PubChem (CID 155114759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).