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

C31H36F2N8O4 — CID 123838828

IUPACmethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)CC1N
InChIInChI=1S/C31H36F2N8O4/c1-18-16-40(17-24(34)29(18)39(2)31(42)43-3)27-6-9-35-15-26(27)37-30-36-14-19-4-5-25(38-41(19)30)28-22(32)12-21(13-23(28)33)45-20-7-10-44-11-8-20/h4-6,9,12-15,18,20,24,29H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37)
InChIKeyZDFTZTUOPAQPQG-UHFFFAOYSA-N
MW622.68 g/mol
LogP4.22
Rot. Bonds7

About methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 123838828) has the molecular formula C31H36F2N8O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID123838828
Molecular FormulaC31H36F2N8O4
Molecular Weight622.68 g/mol
Exact Mass622.28
IUPAC Namemethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)CC1N
InChIInChI=1S/C31H36F2N8O4/c1-18-16-40(17-24(34)29(18)39(2)31(42)43-3)27-6-9-35-15-26(27)37-30-36-14-19-4-5-25(38-41(19)30)28-22(32)12-21(13-23(28)33)45-20-7-10-44-11-8-20/h4-6,9,12-15,18,20,24,29H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37)
InChIKeyZDFTZTUOPAQPQG-UHFFFAOYSA-N
XLogP4.22
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

(2S)-1-[4-[4-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 57390492
7-(6-methoxy-3-pyridinyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390672
2-[4-[4-[[7-(6-Methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57397964
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-isobutoxyphenyl)pyrazolo[1,5-c]pyrimidin-7-amine
CID 10128427
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-propoxyphenyl)pyrazolo[1,5-c]pyrimidin-7-amine
CID 10217762
2-(4-butoxyphenyl)-N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-7-amine
CID 10217930
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(cyclopropylmethoxy)phenyl]pyrazolo[1,5-c]pyrimidin-7-amine
CID 16073758
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390673
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-13,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 168281665
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazolo[1,5-a]pyridin-7-amine
CID 10208705
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(cyclopropylmethoxy)phenyl]pyrazolo[1,5-a]pyridin-7-amine
CID 10279099

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 123838828) is methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)C1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)CC1N.
What is the InChIKey of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is ZDFTZTUOPAQPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O4/c1-18-16-40(17-24(34)29(18)39(2)31(42)43-3)27-6-9-35-15-26(27)37-30-36-14-19-4-5-25(38-41(19)30)28-22(32)12-21(13-23(28)33)45-20-7-10-44-11-8-20/h4-6,9,12-15,18,20,24,29H,7-8,10-11,16-17,34H2,1-3H3,(H,36,37).
What are the key properties of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)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-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 622.68 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123838828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).