N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine

C21H20F2N8 — CID 71007352

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1CCCN(c2ncncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
InChIInChI=1S/C21H20F2N8/c22-15-4-1-5-16(23)19(15)17-7-6-14-9-26-21(31(14)29-17)28-18-10-25-12-27-20(18)30-8-2-3-13(24)11-30/h1,4-7,9-10,12-13H,2-3,8,11,24H2,(H,26,28)/t13-/m0/s1
InChIKeyDUFBPFBIIKCZOK-ZDUSSCGKSA-N
MW422.44 g/mol
LogP3.14
Rot. Bonds4

About N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine

N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 71007352) has the molecular formula C21H20F2N8 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID71007352
Molecular FormulaC21H20F2N8
Molecular Weight422.44 g/mol
Exact Mass422.18
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1CCCN(c2ncncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
InChIInChI=1S/C21H20F2N8/c22-15-4-1-5-16(23)19(15)17-7-6-14-9-26-21(31(14)29-17)28-18-10-25-12-27-20(18)30-8-2-3-13(24)11-30/h1,4-7,9-10,12-13H,2-3,8,11,24H2,(H,26,28)/t13-/m0/s1
InChIKeyDUFBPFBIIKCZOK-ZDUSSCGKSA-N
XLogP3.14
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2-fluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007263
2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 71007296
2-(2,6-difluorophenyl)-N-(4-piperazin-1-yl-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983625
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
[(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid
CID 90311361
2-(2,6-difluorophenyl)-N-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine;2-(2,6-difluorophenyl)-N-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 159675594
3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 158569811
[(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 90311965
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
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
1-[[4-[7-[[4-(3-aminocyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
CID 123249362

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (CID 71007352) is N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is N[C@H]1CCCN(c2ncncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is DUFBPFBIIKCZOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F2N8/c22-15-4-1-5-16(23)19(15)17-7-6-14-9-26-21(31(14)29-17)28-18-10-25-12-27-20(18)30-8-2-3-13(24)11-30/h1,4-7,9-10,12-13H,2-3,8,11,24H2,(H,26,28)/t13-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 422.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 71007352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).