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

C28H32F2N8O3 — CID 123818601

IUPACmethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)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(CCO)cc4F)nn23)CC1N
InChIInChI=1S/C28H32F2N8O3/c1-16-14-37(15-21(31)26(16)36(2)28(40)41-3)24-6-8-32-13-23(24)34-27-33-12-18-4-5-22(35-38(18)27)25-19(29)10-17(7-9-39)11-20(25)30/h4-6,8,10-13,16,21,26,39H,7,9,14-15,31H2,1-3H3,(H,33,34)
InChIKeyWOFPFSKVEGZLSK-UHFFFAOYSA-N
MW566.61 g/mol
LogP3.20
Rot. Bonds7

About methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)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-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 123818601) 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-(2-hydroxyethyl)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-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID123818601
Molecular FormulaC28H32F2N8O3
Molecular Weight566.61 g/mol
Exact Mass566.26
IUPAC Namemethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)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(CCO)cc4F)nn23)CC1N
InChIInChI=1S/C28H32F2N8O3/c1-16-14-37(15-21(31)26(16)36(2)28(40)41-3)24-6-8-32-13-23(24)34-27-33-12-18-4-5-22(35-38(18)27)25-19(29)10-17(7-9-39)11-20(25)30/h4-6,8,10-13,16,21,26,39H,7,9,14-15,31H2,1-3H3,(H,33,34)
InChIKeyWOFPFSKVEGZLSK-UHFFFAOYSA-N
XLogP3.20
TPSA134.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)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

methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 123355274
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90251834
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90251824
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90251835
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252610
N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
CID 123257094
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate
CID 90252125
2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol
CID 90252142
N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
CID 123980810
N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
CID 90252347
N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252613
3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 123503016

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)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-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 123818601) is methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)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(CCO)cc4F)nn23)CC1N.
What is the InChIKey of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is WOFPFSKVEGZLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O3/c1-16-14-37(15-21(31)26(16)36(2)28(40)41-3)24-6-8-32-13-23(24)34-27-33-12-18-4-5-22(35-38(18)27)25-19(29)10-17(7-9-39)11-20(25)30/h4-6,8,10-13,16,21,26,39H,7,9,14-15,31H2,1-3H3,(H,33,34).
What are the key properties of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)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-(2-hydroxyethyl)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 3.20, 7 rotatable bonds, 3 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-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123818601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).