[4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone

C30H34N6O4 — CID 73053936

IUPAC[4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(-c2cc(N3CCOC[C@@H]3C)c3ncc(C4CCN(C(=O)c5cccnc5)CC4)n3n2)cc1CO
InChIInChI=1S/C30H34N6O4/c1-20-19-40-13-12-35(20)26-15-25(22-5-6-28(39-2)24(14-22)18-37)33-36-27(17-32-29(26)36)21-7-10-34(11-8-21)30(38)23-4-3-9-31-16-23/h3-6,9,14-17,20-21,37H,7-8,10-13,18-19H2,1-2H3/t20-/m0/s1
InChIKeyUTQWRTZBELYOFU-FQEVSTJZSA-N
MW542.64 g/mol
LogP3.54
Rot. Bonds6

About [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone

[4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 73053936) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID73053936
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Name[4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(-c2cc(N3CCOC[C@@H]3C)c3ncc(C4CCN(C(=O)c5cccnc5)CC4)n3n2)cc1CO
InChIInChI=1S/C30H34N6O4/c1-20-19-40-13-12-35(20)26-15-25(22-5-6-28(39-2)24(14-22)18-37)33-36-27(17-32-29(26)36)21-7-10-34(11-8-21)30(38)23-4-3-9-31-16-23/h3-6,9,14-17,20-21,37H,7-8,10-13,18-19H2,1-2H3/t20-/m0/s1
InChIKeyUTQWRTZBELYOFU-FQEVSTJZSA-N
XLogP3.54
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

methyl 4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]piperidine-1-carboxylate
CID 73057435
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(2R)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25000369
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 71493789
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924568
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25002020
(4-methoxy-3-methylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802881
[4-(2-methoxy-4,5-dimethylbenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802901
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1002532
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 56796144
[4-[2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 44607977
[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110150380

Frequently Asked Questions

What is the IUPAC name of [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 73053936) is [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone is COc1ccc(-c2cc(N3CCOC[C@@H]3C)c3ncc(C4CCN(C(=O)c5cccnc5)CC4)n3n2)cc1CO.
What is the InChIKey of [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is UTQWRTZBELYOFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-20-19-40-13-12-35(20)26-15-25(22-5-6-28(39-2)24(14-22)18-37)33-36-27(17-32-29(26)36)21-7-10-34(11-8-21)30(38)23-4-3-9-31-16-23/h3-6,9,14-17,20-21,37H,7-8,10-13,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
[4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 542.64 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 73053936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).