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

C21H22FN9O — CID 134135721

IUPAC(3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESN[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@H](N)C1O
InChIInChI=1S/C21H22FN9O/c22-13-2-1-6-26-19(13)16-4-3-12-8-27-21(31(12)29-16)28-17-9-25-7-5-18(17)30-10-14(23)20(32)15(24)11-30/h1-9,14-15,20,32H,10-11,23-24H2,(H,27,28)/t14-,15+,20?
InChIKeyFAZMPKDPEUFZHA-DBIVSCPCSA-N
MW435.47 g/mol
LogP0.90
Rot. Bonds4

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

(3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol (PubChem CID 134135721) has the molecular formula C21H22FN9O and a molecular weight of 435.47 g/mol. Its IUPAC name is (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
PubChem CID134135721
Molecular FormulaC21H22FN9O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name(3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESN[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@H](N)C1O
InChIInChI=1S/C21H22FN9O/c22-13-2-1-6-26-19(13)16-4-3-12-8-27-21(31(12)29-16)28-17-9-25-7-5-18(17)30-10-14(23)20(32)15(24)11-30/h1-9,14-15,20,32H,10-11,23-24H2,(H,27,28)/t14-,15+,20?
InChIKeyFAZMPKDPEUFZHA-DBIVSCPCSA-N
XLogP0.90
TPSA143.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The IUPAC name of (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol (CID 134135721) is (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol.
What is the SMILES notation for (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The canonical SMILES for (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol is N[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@H](N)C1O.
What is the InChIKey of (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
The InChIKey is FAZMPKDPEUFZHA-DBIVSCPCSA-N. The full InChI is InChI=1S/C21H22FN9O/c22-13-2-1-6-26-19(13)16-4-3-12-8-27-21(31(12)29-16)28-17-9-25-7-5-18(17)30-10-14(23)20(32)15(24)11-30/h1-9,14-15,20,32H,10-11,23-24H2,(H,27,28)/t14-,15+,20?.
What are the key properties of (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol?
(3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol has a molecular weight of 435.47 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 134135721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).