N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine

C22H23FN8 — CID 70983443

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C1
InChIInChI=1S/C22H23FN8/c1-14-9-15(24)13-30(12-14)20-6-8-25-11-19(20)28-22-27-10-16-4-5-18(29-31(16)22)21-17(23)3-2-7-26-21/h2-8,10-11,14-15H,9,12-13,24H2,1H3,(H,27,28)/t14-,15+/m1/s1
InChIKeyVHSCLASKZPNLMQ-CABCVRRESA-N
MW418.48 g/mol
LogP3.24
Rot. Bonds4

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 70983443) has the molecular formula C22H23FN8 and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID70983443
Molecular FormulaC22H23FN8
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C1
InChIInChI=1S/C22H23FN8/c1-14-9-15(24)13-30(12-14)20-6-8-25-11-19(20)28-22-27-10-16-4-5-18(29-31(16)22)21-17(23)3-2-7-26-21/h2-8,10-11,14-15H,9,12-13,24H2,1H3,(H,27,28)/t14-,15+/m1/s1
InChIKeyVHSCLASKZPNLMQ-CABCVRRESA-N
XLogP3.24
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine (CID 70983443) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine is C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is VHSCLASKZPNLMQ-CABCVRRESA-N. The full InChI is InChI=1S/C22H23FN8/c1-14-9-15(24)13-30(12-14)20-6-8-25-11-19(20)28-22-27-10-16-4-5-18(29-31(16)22)21-17(23)3-2-7-26-21/h2-8,10-11,14-15H,9,12-13,24H2,1H3,(H,27,28)/t14-,15+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 418.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 70983443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).