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

C22H21F2N7 — CID 71007296

IUPAC2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)CCN1
InChIInChI=1S/C22H21F2N7/c1-14-13-30(10-9-26-14)20-7-8-25-12-19(20)28-22-27-11-15-5-6-18(29-31(15)22)21-16(23)3-2-4-17(21)24/h2-8,11-12,14,26H,9-10,13H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeyYYOZRZRSLJUTAW-AWEZNQCLSA-N
MW421.46 g/mol
LogP3.61
Rot. Bonds4

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

2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 71007296) has the molecular formula C22H21F2N7 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
PubChem CID71007296
Molecular FormulaC22H21F2N7
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)CCN1
InChIInChI=1S/C22H21F2N7/c1-14-13-30(10-9-26-14)20-7-8-25-12-19(20)28-22-27-11-15-5-6-18(29-31(15)22)21-16(23)3-2-4-17(21)24/h2-8,11-12,14,26H,9-10,13H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeyYYOZRZRSLJUTAW-AWEZNQCLSA-N
XLogP3.61
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine (CID 71007296) is 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)CCN1.
What is the InChIKey of 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is YYOZRZRSLJUTAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F2N7/c1-14-13-30(10-9-26-14)20-7-8-25-12-19(20)28-22-27-11-15-5-6-18(29-31(15)22)21-16(23)3-2-4-17(21)24/h2-8,11-12,14,26H,9-10,13H2,1H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine?
2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 421.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 71007296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).