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

C29H32FN9O3 — CID 138704088

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)C[C@H](C)O1
InChIInChI=1S/C29H32FN9O3/c1-17-15-38(16-18(2)42-17)28-34-11-20(12-35-28)37-23-8-24(25-6-5-21-7-19(9-31)10-36-39(21)25)32-13-22(23)27(40)33-14-26(30)29(3,4)41/h5-8,10-13,17-18,26,41H,14-16H2,1-4H3,(H,32,37)(H,33,40)/t17-,18+,26-/m1/s1
InChIKeyMHRDLGQHINIVTR-FIAZIHOUSA-N
MW573.63 g/mol
LogP3.25
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704088) has the molecular formula C29H32FN9O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138704088
Molecular FormulaC29H32FN9O3
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)C[C@H](C)O1
InChIInChI=1S/C29H32FN9O3/c1-17-15-38(16-18(2)42-17)28-34-11-20(12-35-28)37-23-8-24(25-6-5-21-7-19(9-31)10-36-39(21)25)32-13-22(23)27(40)33-14-26(30)29(3,4)41/h5-8,10-13,17-18,26,41H,14-16H2,1-4H3,(H,32,37)(H,33,40)/t17-,18+,26-/m1/s1
InChIKeyMHRDLGQHINIVTR-FIAZIHOUSA-N
XLogP3.25
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704088) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is C[C@@H]1CN(c2ncc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)C[C@H](C)O1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is MHRDLGQHINIVTR-FIAZIHOUSA-N. The full InChI is InChI=1S/C29H32FN9O3/c1-17-15-38(16-18(2)42-17)28-34-11-20(12-35-28)37-23-8-24(25-6-5-21-7-19(9-31)10-36-39(21)25)32-13-22(23)27(40)33-14-26(30)29(3,4)41/h5-8,10-13,17-18,26,41H,14-16H2,1-4H3,(H,32,37)(H,33,40)/t17-,18+,26-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 573.63 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).