(3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol

C20H22N8OS — CID 70981524

IUPAC(3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4nccs4)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C20H22N8OS/c1-12-10-27(11-14(21)18(12)29)17-4-5-22-9-16(17)25-20-24-8-13-2-3-15(26-28(13)20)19-23-6-7-30-19/h2-9,12,14,18,29H,10-11,21H2,1H3,(H,24,25)/t12-,14+,18+/m0/s1
InChIKeyKBIGBJJRXNTKSO-WPKBUWHJSA-N
MW422.52 g/mol
LogP2.14
Rot. Bonds4

About (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol

(3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol (PubChem CID 70981524) has the molecular formula C20H22N8OS and a molecular weight of 422.52 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
PubChem CID70981524
Molecular FormulaC20H22N8OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Name(3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4nccs4)nn23)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C20H22N8OS/c1-12-10-27(11-14(21)18(12)29)17-4-5-22-9-16(17)25-20-24-8-13-2-3-15(26-28(13)20)19-23-6-7-30-19/h2-9,12,14,18,29H,10-11,21H2,1H3,(H,24,25)/t12-,14+,18+/m0/s1
InChIKeyKBIGBJJRXNTKSO-WPKBUWHJSA-N
XLogP2.14
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The IUPAC name of (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol (CID 70981524) is (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol.
What is the SMILES notation for (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The canonical SMILES for (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4nccs4)nn23)C[C@@H](N)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The InChIKey is KBIGBJJRXNTKSO-WPKBUWHJSA-N. The full InChI is InChI=1S/C20H22N8OS/c1-12-10-27(11-14(21)18(12)29)17-4-5-22-9-16(17)25-20-24-8-13-2-3-15(26-28(13)20)19-23-6-7-30-19/h2-9,12,14,18,29H,10-11,21H2,1H3,(H,24,25)/t12-,14+,18+/m0/s1.
What are the key properties of (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
(3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol has a molecular weight of 422.52 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-amino-5-methyl-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 70981524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).