5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide

C52H87F2N7O — CID 146315700

IUPAC5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(Nc2nccc(N3CCCCN(C[C@H]4CC4(F)F)CCCCCCCCCCCCCCCCCCCCCCCCCCC4CC[C@H](C4)C3)n2)cc1C
InChIInChI=1S/C52H87F2N7O/c1-43-37-47(40-57-49(43)50(62)55-2)58-51-56-33-32-48(59-51)61-36-28-27-35-60(42-46-39-52(46,53)54)34-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-44-30-31-45(38-44)41-61/h32-33,37,40,44-46H,3-31,34-36,38-39,41-42H2,1-2H3,(H,55,62)(H,56,58,59)/t44?,45-,46-/m1/s1
InChIKeyICBKOCVBUXWVTD-PAJHZQOFSA-N
MW864.31 g/mol
LogP14.01
Rot. Bonds6

About 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide

5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide (PubChem CID 146315700) has the molecular formula C52H87F2N7O and a molecular weight of 864.31 g/mol. Its IUPAC name is 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
PubChem CID146315700
Molecular FormulaC52H87F2N7O
Molecular Weight864.31 g/mol
Exact Mass863.69
IUPAC Name5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(Nc2nccc(N3CCCCN(C[C@H]4CC4(F)F)CCCCCCCCCCCCCCCCCCCCCCCCCCC4CC[C@H](C4)C3)n2)cc1C
InChIInChI=1S/C52H87F2N7O/c1-43-37-47(40-57-49(43)50(62)55-2)58-51-56-33-32-48(59-51)61-36-28-27-35-60(42-46-39-52(46,53)54)34-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-44-30-31-45(38-44)41-61/h32-33,37,40,44-46H,3-31,34-36,38-39,41-42H2,1-2H3,(H,55,62)(H,56,58,59)/t44?,45-,46-/m1/s1
InChIKeyICBKOCVBUXWVTD-PAJHZQOFSA-N
XLogP14.01
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.31
LogP ≤ 514.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide with MolForge

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Related Compounds

5-[[4-[(1S,5R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
CID 118878293
5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride
CID 118879757
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
CID 118878343
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 118878303
(5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 145020327
3-chloro-5-[[4-[(1S,5R)-8-[(1R,2R)-2-cyanocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N-methylpyridine-2-carboxamide
CID 118878353
4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 112901537
(2,2-difluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;ethane
CID 162429123
1-ethyl-5-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N-methylpyrazole-4-carboxamide
CID 162638351
N-[3-[(4-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112884566
[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 162426366
1-[2-(3-propan-2-yloxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 123959112

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide (CID 146315700) is 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide is CNC(=O)c1ncc(Nc2nccc(N3CCCCN(C[C@H]4CC4(F)F)CCCCCCCCCCCCCCCCCCCCCCCCCCC4CC[C@H](C4)C3)n2)cc1C.
What is the InChIKey of 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
The InChIKey is ICBKOCVBUXWVTD-PAJHZQOFSA-N. The full InChI is InChI=1S/C52H87F2N7O/c1-43-37-47(40-57-49(43)50(62)55-2)58-51-56-33-32-48(59-51)61-36-28-27-35-60(42-46-39-52(46,53)54)34-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-44-30-31-45(38-44)41-61/h32-33,37,40,44-46H,3-31,34-36,38-39,41-42H2,1-2H3,(H,55,62)(H,56,58,59)/t44?,45-,46-/m1/s1.
What are the key properties of 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide has a molecular weight of 864.31 g/mol, XLogP of 14.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1R)-8-[[(1R)-2,2-difluorocyclopropyl]methyl]-3,8-diazabicyclo[33.2.1]octatriacontan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 146315700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).