6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H26FN9O2 — CID 138703425

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCN(C)c1ncc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIInChI=1S/C25H26FN9O2/c1-25(2,37)22(26)14-29-23(36)18-13-28-20(21-6-5-17-7-15(9-27)10-32-35(17)21)8-19(18)33-16-11-30-24(31-12-16)34(3)4/h5-8,10-13,22,37H,14H2,1-4H3,(H,28,33)(H,29,36)/t22-/m1/s1
InChIKeyLFIXQGYIOYYBMA-JOCHJYFZSA-N
MW503.54 g/mol
LogP2.71
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703425) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703425
Molecular FormulaC25H26FN9O2
Molecular Weight503.54 g/mol
Exact Mass503.22
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCN(C)c1ncc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIInChI=1S/C25H26FN9O2/c1-25(2,37)22(26)14-29-23(36)18-13-28-20(21-6-5-17-7-15(9-27)10-32-35(17)21)8-19(18)33-16-11-30-24(31-12-16)34(3)4/h5-8,10-13,22,37H,14H2,1-4H3,(H,28,33)(H,29,36)/t22-/m1/s1
InChIKeyLFIXQGYIOYYBMA-JOCHJYFZSA-N
XLogP2.71
TPSA144.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Related Compounds

Edecesertib
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1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridin-2-ylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
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(R)-6-(5-Cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(isopropylamino)nicotinamide
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CID 9908314
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CID 59729297
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-(pyrazolo[1,5-a]pyridin-5-ylamino)pyridine-3-carboxamide
CID 90155042
US10336761, Example 166
CID 126499983
N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-2,5-difluorobenzamide
CID 137651958
N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-3-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703425) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CN(C)c1ncc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is LFIXQGYIOYYBMA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26FN9O2/c1-25(2,37)22(26)14-29-23(36)18-13-28-20(21-6-5-17-7-15(9-27)10-32-35(17)21)8-19(18)33-16-11-30-24(31-12-16)34(3)4/h5-8,10-13,22,37H,14H2,1-4H3,(H,28,33)(H,29,36)/t22-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(dimethylamino)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).