tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate

C34H41FN8O4 — CID 59624591

IUPACtert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
SMILESCOc1ccc(CN(c2cc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1
InChIInChI=1S/C34H41FN8O4/c1-34(2,3)47-33(45)39-23-9-7-22(8-10-23)38-30-17-28(42(24-11-12-24)20-21-5-13-25(46-4)14-6-21)31-37-19-29(43(31)41-30)32(44)40-27-15-16-36-18-26(27)35/h5-6,13-19,22-24H,7-12,20H2,1-4H3,(H,38,41)(H,39,45)(H,36,40,44)
InChIKeyNHDLIIIOIPULMS-UHFFFAOYSA-N
MW644.75 g/mol
LogP5.94
Rot. Bonds10

About tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate (PubChem CID 59624591) has the molecular formula C34H41FN8O4 and a molecular weight of 644.75 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
PubChem CID59624591
Molecular FormulaC34H41FN8O4
Molecular Weight644.75 g/mol
Exact Mass644.32
IUPAC Nametert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
SMILESCOc1ccc(CN(c2cc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1
InChIInChI=1S/C34H41FN8O4/c1-34(2,3)47-33(45)39-23-9-7-22(8-10-23)38-30-17-28(42(24-11-12-24)20-21-5-13-25(46-4)14-6-21)31-37-19-29(43(31)41-30)32(44)40-27-15-16-36-18-26(27)35/h5-6,13-19,22-24H,7-12,20H2,1-4H3,(H,38,41)(H,39,45)(H,36,40,44)
InChIKeyNHDLIIIOIPULMS-UHFFFAOYSA-N
XLogP5.94
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate (CID 59624591) is tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate is COc1ccc(CN(c2cc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The InChIKey is NHDLIIIOIPULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O4/c1-34(2,3)47-33(45)39-23-9-7-22(8-10-23)38-30-17-28(42(24-11-12-24)20-21-5-13-25(46-4)14-6-21)31-37-19-29(43(31)41-30)32(44)40-27-15-16-36-18-26(27)35/h5-6,13-19,22-24H,7-12,20H2,1-4H3,(H,38,41)(H,39,45)(H,36,40,44).
What are the key properties of tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate has a molecular weight of 644.75 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59624591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).