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

C22H27F2N7O — CID 118878293

IUPAC5-[[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
SMILESCNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C[C@H]3CC3(F)F)n2)cc1C
InChIInChI=1S/C22H27F2N7O/c1-13-7-15(9-27-19(13)20(32)25-2)28-21-26-6-5-18(29-21)30-11-16-3-4-17(12-30)31(16)10-14-8-22(14,23)24/h5-7,9,14,16-17H,3-4,8,10-12H2,1-2H3,(H,25,32)(H,26,28,29)/t14-,16-,17+/m1/s1
InChIKeyLRZYHCZKTOWDMP-OIISXLGYSA-N
MW443.50 g/mol
LogP2.59
Rot. Bonds6

About 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

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 (PubChem CID 118878293) has the molecular formula C22H27F2N7O and a molecular weight of 443.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID118878293
Molecular FormulaC22H27F2N7O
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name5-[[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
SMILESCNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C[C@H]3CC3(F)F)n2)cc1C
InChIInChI=1S/C22H27F2N7O/c1-13-7-15(9-27-19(13)20(32)25-2)28-21-26-6-5-18(29-21)30-11-16-3-4-17(12-30)31(16)10-14-8-22(14,23)24/h5-7,9,14,16-17H,3-4,8,10-12H2,1-2H3,(H,25,32)(H,26,28,29)/t14-,16-,17+/m1/s1
InChIKeyLRZYHCZKTOWDMP-OIISXLGYSA-N
XLogP2.59
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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-fluorocyclopropyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878271
[(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
[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone
CID 129167931
[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 162426367
4-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 129167981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C[C@H]3CC3(F)F)n2)cc1C.
What is the InChIKey of 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?
The InChIKey is LRZYHCZKTOWDMP-OIISXLGYSA-N. The full InChI is InChI=1S/C22H27F2N7O/c1-13-7-15(9-27-19(13)20(32)25-2)28-21-26-6-5-18(29-21)30-11-16-3-4-17(12-30)31(16)10-14-8-22(14,23)24/h5-7,9,14,16-17H,3-4,8,10-12H2,1-2H3,(H,25,32)(H,26,28,29)/t14-,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118878293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).