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

C26H28F2N8O3 — CID 136506749

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C26H28F2N8O3/c1-14-12-35(13-19(29)24(14)34(2)26(38)39-3)22-6-7-30-11-21(22)32-25-31-10-15-4-5-20(33-36(15)25)23-17(27)8-16(37)9-18(23)28/h4-11,14,19,24,37H,12-13,29H2,1-3H3,(H,31,32)/t14-,19+,24-/m0/s1
InChIKeySWYFYGPINQMPOS-XTIXSBCISA-N
MW538.56 g/mol
LogP3.37
Rot. Bonds5

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 136506749) has the molecular formula C26H28F2N8O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID136506749
Molecular FormulaC26H28F2N8O3
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C26H28F2N8O3/c1-14-12-35(13-19(29)24(14)34(2)26(38)39-3)22-6-7-30-11-21(22)32-25-31-10-15-4-5-20(33-36(15)25)23-17(27)8-16(37)9-18(23)28/h4-11,14,19,24,37H,12-13,29H2,1-3H3,(H,31,32)/t14-,19+,24-/m0/s1
InChIKeySWYFYGPINQMPOS-XTIXSBCISA-N
XLogP3.37
TPSA134.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)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-[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
1-Ethyl-3-[5-(4-hydroxyphenyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
CID 136184125
1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea
CID 162663215
1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea
CID 162674381
4-[7-(Cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-yl]phenol
CID 135411005
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032936
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
4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol
CID 121245226
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenol
CID 136235684
4-[3-Pyridin-4-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]phenol
CID 155536412
4-[7-(Cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenol
CID 135491468
US20240109900, Example 374
CID 164860277

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 136506749) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is SWYFYGPINQMPOS-XTIXSBCISA-N. The full InChI is InChI=1S/C26H28F2N8O3/c1-14-12-35(13-19(29)24(14)34(2)26(38)39-3)22-6-7-30-11-21(22)32-25-31-10-15-4-5-20(33-36(15)25)23-17(27)8-16(37)9-18(23)28/h4-11,14,19,24,37H,12-13,29H2,1-3H3,(H,31,32)/t14-,19+,24-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 538.56 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 136506749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).