2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C21H24FN9O — CID 168773818

IUPAC2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nc2[nH]cc(-c3ccc4nccn4n3)c12
InChIInChI=1S/C21H24FN9O/c1-23-19-18-13(15-2-3-17-24-5-7-31(17)29-15)8-25-20(18)28-21(27-19)26-16-4-6-30(9-14(16)22)12-10-32-11-12/h2-3,5,7-8,12,14,16H,4,6,9-11H2,1H3,(H3,23,25,26,27,28)/t14-,16+/m1/s1
InChIKeyHHCGEVUMIXJMDE-ZBFHGGJFSA-N
MW437.48 g/mol
LogP1.93
Rot. Bonds5

About 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168773818) has the molecular formula C21H24FN9O and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID168773818
Molecular FormulaC21H24FN9O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nc2[nH]cc(-c3ccc4nccn4n3)c12
InChIInChI=1S/C21H24FN9O/c1-23-19-18-13(15-2-3-17-24-5-7-31(17)29-15)8-25-20(18)28-21(27-19)26-16-4-6-30(9-14(16)22)12-10-32-11-12/h2-3,5,7-8,12,14,16H,4,6,9-11H2,1H3,(H3,23,25,26,27,28)/t14-,16+/m1/s1
InChIKeyHHCGEVUMIXJMDE-ZBFHGGJFSA-N
XLogP1.93
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 168773818) is 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nc2[nH]cc(-c3ccc4nccn4n3)c12.
What is the InChIKey of 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is HHCGEVUMIXJMDE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H24FN9O/c1-23-19-18-13(15-2-3-17-24-5-7-31(17)29-15)8-25-20(18)28-21(27-19)26-16-4-6-30(9-14(16)22)12-10-32-11-12/h2-3,5,7-8,12,14,16H,4,6,9-11H2,1H3,(H3,23,25,26,27,28)/t14-,16+/m1/s1.
What are the key properties of 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 437.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168773818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).