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

C31H36F2N8O4 — CID 123732688

IUPACmethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)NC1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)CC1N
InChIInChI=1S/C31H36F2N8O4/c1-18-15-40(16-24(34)29(18)38-31(42)43-2)27-5-8-35-14-26(27)37-30-36-13-20-3-4-25(39-41(20)30)28-22(32)11-19(12-23(28)33)17-45-21-6-9-44-10-7-21/h3-5,8,11-14,18,21,24,29H,6-7,9-10,15-17,34H2,1-2H3,(H,36,37)(H,38,42)
InChIKeyVUQSRIDYWSRGIT-UHFFFAOYSA-N
MW622.68 g/mol
LogP4.02
Rot. Bonds8

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

methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 123732688) 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-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
PubChem CID123732688
Molecular FormulaC31H36F2N8O4
Molecular Weight622.68 g/mol
Exact Mass622.28
IUPAC Namemethyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)NC1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)CC1N
InChIInChI=1S/C31H36F2N8O4/c1-18-15-40(16-24(34)29(18)38-31(42)43-2)27-5-8-35-14-26(27)37-30-36-13-20-3-4-25(39-41(20)30)28-22(32)11-19(12-23(28)33)17-45-21-6-9-44-10-7-21/h3-5,8,11-14,18,21,24,29H,6-7,9-10,15-17,34H2,1-2H3,(H,36,37)(H,38,42)
InChIKeyVUQSRIDYWSRGIT-UHFFFAOYSA-N
XLogP4.02
TPSA141.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

US10640495, Example I-275
CID 135226334
US10640495, Example I-276
CID 135226336
US10640495, Example I-289
CID 135226342
US10640495, Example I-370
CID 135226374
US10640495, Example I-371
CID 135226375
[(4-Fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]pyrimidin-5-yl]methyl] acetate
CID 168264528
benzyl (3S,4R)-4-fluoro-3-[(6-pyrazolo[1,5-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 67372244
Benzyl 4-fluoro-3-[(6-pyrazolo[1,5-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 68269748
4-[4-[2-[4-[(2-Fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 68865163
4-[4-[2-[4-[(6-Fluoro-3-pyridinyl)carbamoylamino]phenyl]morpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 68866737
Methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate
CID 69256688
phenylmethyl 2-(4-fluorophenyl)-6,7-dihydro-3-[2-[(1-methylethyl)amino]-4-pyrimidinyl]pyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 70864655

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 123732688) is methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)NC1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC5CCOCC5)cc4F)nn23)CC1N.
What is the InChIKey of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The InChIKey is VUQSRIDYWSRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O4/c1-18-15-40(16-24(34)29(18)38-31(42)43-2)27-5-8-35-14-26(27)37-30-36-13-20-3-4-25(39-41(20)30)28-22(32)11-19(12-23(28)33)17-45-21-6-9-44-10-7-21/h3-5,8,11-14,18,21,24,29H,6-7,9-10,15-17,34H2,1-2H3,(H,36,37)(H,38,42).
What are the key properties of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 622.68 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 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-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 123732688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).