methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate

C29H34F2N8O3 — CID 123201232

IUPACmethyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(N(C)C(=O)OC)C(N)C4)n3n2)c(F)c1
InChIInChI=1S/C29H34F2N8O3/c1-5-42-16-18-10-20(30)26(21(31)11-18)23-7-6-19-12-34-28(39(19)36-23)35-24-13-33-9-8-25(24)38-14-17(2)27(22(32)15-38)37(3)29(40)41-4/h6-13,17,22,27H,5,14-16,32H2,1-4H3,(H,34,35)
InChIKeyHFYWMTRANSLPEX-UHFFFAOYSA-N
MW580.64 g/mol
LogP4.20
Rot. Bonds8

About methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate

methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 123201232) has the molecular formula C29H34F2N8O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID123201232
Molecular FormulaC29H34F2N8O3
Molecular Weight580.64 g/mol
Exact Mass580.27
IUPAC Namemethyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(N(C)C(=O)OC)C(N)C4)n3n2)c(F)c1
InChIInChI=1S/C29H34F2N8O3/c1-5-42-16-18-10-20(30)26(21(31)11-18)23-7-6-19-12-34-28(39(19)36-23)35-24-13-33-9-8-25(24)38-14-17(2)27(22(32)15-38)37(3)29(40)41-4/h6-13,17,22,27H,5,14-16,32H2,1-4H3,(H,34,35)
InChIKeyHFYWMTRANSLPEX-UHFFFAOYSA-N
XLogP4.20
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
pyridin-3-ylmethyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70654418
US10759793, Example 17
CID 118140507
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
CID 162649821
4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032901
4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032902
tert-butyl 4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118032957
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
US10640495, Example I-275
CID 135226334
US10640495, Example I-276
CID 135226336
Benzyl 3-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136227340

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 123201232) is methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is CCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(N(C)C(=O)OC)C(N)C4)n3n2)c(F)c1.
What is the InChIKey of methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is HFYWMTRANSLPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O3/c1-5-42-16-18-10-20(30)26(21(31)11-18)23-7-6-19-12-34-28(39(19)36-23)35-24-13-33-9-8-25(24)38-14-17(2)27(22(32)15-38)37(3)29(40)41-4/h6-13,17,22,27H,5,14-16,32H2,1-4H3,(H,34,35).
What are the key properties of methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 580.64 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123201232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).