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

C28H32F2N8O3 — CID 123484142

IUPACmethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(N(C)C(=O)OC)C(N)C4)n3n2)c(F)c1
InChIInChI=1S/C28H32F2N8O3/c1-16-13-37(14-21(31)26(16)36(2)28(39)41-4)24-7-8-32-12-23(24)34-27-33-11-18-5-6-22(35-38(18)27)25-19(29)9-17(15-40-3)10-20(25)30/h5-12,16,21,26H,13-15,31H2,1-4H3,(H,33,34)
InChIKeyCHMFZKSCJALIDB-UHFFFAOYSA-N
MW566.61 g/mol
LogP3.81
Rot. Bonds7

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

methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 123484142) has the molecular formula C28H32F2N8O3 and a molecular weight of 566.61 g/mol. Its IUPAC name is methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]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-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID123484142
Molecular FormulaC28H32F2N8O3
Molecular Weight566.61 g/mol
Exact Mass566.26
IUPAC Namemethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(N(C)C(=O)OC)C(N)C4)n3n2)c(F)c1
InChIInChI=1S/C28H32F2N8O3/c1-16-13-37(14-21(31)26(16)36(2)28(39)41-4)24-7-8-32-12-23(24)34-27-33-11-18-5-6-22(35-38(18)27)25-19(29)9-17(15-40-3)10-20(25)30/h5-12,16,21,26H,13-15,31H2,1-4H3,(H,33,34)
InChIKeyCHMFZKSCJALIDB-UHFFFAOYSA-N
XLogP3.81
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-(4-((3S,5R)-3-Amino-5-methylpiperidin-1-yl)pyridin-3-yl)-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70982568
N-[4-[(3S,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983036
N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983181
N-[4-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007340
benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
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
N-[4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70982562
N-[4-[(3R,4R)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983033
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-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983178

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]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-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 123484142) is methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]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-[2,6-difluoro-4-(methoxymethyl)phenyl]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-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COCc1cc(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-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is CHMFZKSCJALIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O3/c1-16-13-37(14-21(31)26(16)36(2)28(39)41-4)24-7-8-32-12-23(24)34-27-33-11-18-5-6-22(35-38(18)27)25-19(29)9-17(15-40-3)10-20(25)30/h5-12,16,21,26H,13-15,31H2,1-4H3,(H,33,34).
What are the key properties of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 566.61 g/mol, XLogP of 3.81, 7 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-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123484142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).