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

C20H22N8S — CID 71007274

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4nccs4)nn23)C1
InChIInChI=1S/C20H22N8S/c1-13-8-14(21)12-27(11-13)18-4-5-22-10-17(18)25-20-24-9-15-2-3-16(26-28(15)20)19-23-6-7-29-19/h2-7,9-10,13-14H,8,11-12,21H2,1H3,(H,24,25)/t13-,14+/m1/s1
InChIKeyNAJNBAVODHIQHE-KGLIPLIRSA-N
MW406.52 g/mol
LogP3.16
Rot. Bonds4

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

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 71007274) has the molecular formula C20H22N8S and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID71007274
Molecular FormulaC20H22N8S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4nccs4)nn23)C1
InChIInChI=1S/C20H22N8S/c1-13-8-14(21)12-27(11-13)18-4-5-22-10-17(18)25-20-24-9-15-2-3-16(26-28(15)20)19-23-6-7-29-19/h2-7,9-10,13-14H,8,11-12,21H2,1H3,(H,24,25)/t13-,14+/m1/s1
InChIKeyNAJNBAVODHIQHE-KGLIPLIRSA-N
XLogP3.16
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine (CID 71007274) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine is C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4nccs4)nn23)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is NAJNBAVODHIQHE-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22N8S/c1-13-8-14(21)12-27(11-13)18-4-5-22-10-17(18)25-20-24-9-15-2-3-16(26-28(15)20)19-23-6-7-29-19/h2-7,9-10,13-14H,8,11-12,21H2,1H3,(H,24,25)/t13-,14+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 406.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 71007274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).