2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile

C27H28F2N8 — CID 123917212

IUPAC2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile
SMILESCC1CC(N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C(C)(C)C#N)cc4F)nn23)C1
InChIInChI=1S/C27H28F2N8/c1-16-8-18(31)14-36(13-16)24-6-7-32-12-23(24)34-26-33-11-19-4-5-22(35-37(19)26)25-20(28)9-17(10-21(25)29)27(2,3)15-30/h4-7,9-12,16,18H,8,13-14,31H2,1-3H3,(H,33,34)
InChIKeyTYRURAIJVPQJNJ-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile

2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile (PubChem CID 123917212) has the molecular formula C27H28F2N8 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile
PubChem CID123917212
Molecular FormulaC27H28F2N8
Molecular Weight502.57 g/mol
Exact Mass502.24
IUPAC Name2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile
SMILESCC1CC(N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C(C)(C)C#N)cc4F)nn23)C1
InChIInChI=1S/C27H28F2N8/c1-16-8-18(31)14-36(13-16)24-6-7-32-12-23(24)34-26-33-11-19-4-5-22(35-37(19)26)25-20(28)9-17(10-21(25)29)27(2,3)15-30/h4-7,9-12,16,18H,8,13-14,31H2,1-3H3,(H,33,34)
InChIKeyTYRURAIJVPQJNJ-UHFFFAOYSA-N
XLogP4.79
TPSA108.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile with MolForge

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Related Compounds

N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123456295
N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123615787
N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123339471
3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
CID 90251954
4-[7-[[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenol
CID 137043216
3-[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]oxypropanenitrile
CID 123825753
N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 89158608
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252013
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-amine
CID 123615944
2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 71007296
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-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252278

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile (CID 123917212) is 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile is CC1CC(N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C(C)(C)C#N)cc4F)nn23)C1.
What is the InChIKey of 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile?
The InChIKey is TYRURAIJVPQJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8/c1-16-8-18(31)14-36(13-16)24-6-7-32-12-23(24)34-26-33-11-19-4-5-22(35-37(19)26)25-20(28)9-17(10-21(25)29)27(2,3)15-30/h4-7,9-12,16,18H,8,13-14,31H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile?
2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile has a molecular weight of 502.57 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 123917212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).