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

C22H21Cl2N7 — CID 71007335

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4ccc(Cl)cc4Cl)nn23)C1
InChIInChI=1S/C22H21Cl2N7/c23-14-3-5-17(18(24)10-14)19-6-4-16-11-27-22(31(16)29-19)28-20-12-26-8-7-21(20)30-9-1-2-15(25)13-30/h3-8,10-12,15H,1-2,9,13,25H2,(H,27,28)/t15-/m0/s1
InChIKeyBQHHQEYEYHRNQA-HNNXBMFYSA-N
MW454.37 g/mol
LogP4.77
Rot. Bonds4

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

N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 71007335) has the molecular formula C22H21Cl2N7 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID71007335
Molecular FormulaC22H21Cl2N7
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4ccc(Cl)cc4Cl)nn23)C1
InChIInChI=1S/C22H21Cl2N7/c23-14-3-5-17(18(24)10-14)19-6-4-16-11-27-22(31(16)29-19)28-20-12-26-8-7-21(20)30-9-1-2-15(25)13-30/h3-8,10-12,15H,1-2,9,13,25H2,(H,27,28)/t15-/m0/s1
InChIKeyBQHHQEYEYHRNQA-HNNXBMFYSA-N
XLogP4.77
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine (CID 71007335) is N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine is N[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4ccc(Cl)cc4Cl)nn23)C1.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is BQHHQEYEYHRNQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21Cl2N7/c23-14-3-5-17(18(24)10-14)19-6-4-16-11-27-22(31(16)29-19)28-20-12-26-8-7-21(20)30-9-1-2-15(25)13-30/h3-8,10-12,15H,1-2,9,13,25H2,(H,27,28)/t15-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 454.37 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 71007335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).