(5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C20H25FN8O2 — CID 145020327

IUPAC(5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1C2CC[C@H]1CN(c1ccnc(Nc3cnc(C(=O)NC)c(F)c3)n1)C2
InChIInChI=1S/C20H25FN8O2/c1-3-23-20(31)29-13-4-5-14(29)11-28(10-13)16-6-7-24-19(27-16)26-12-8-15(21)17(25-9-12)18(30)22-2/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,22,30)(H,23,31)(H,24,26,27)/t13-,14?/m0/s1
InChIKeyFVXQLOUYMAEKMF-LSLKUGRBSA-N
MW428.47 g/mol
LogP1.50
Rot. Bonds5

About (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

(5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 145020327) has the molecular formula C20H25FN8O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID145020327
Molecular FormulaC20H25FN8O2
Molecular Weight428.47 g/mol
Exact Mass428.21
IUPAC Name(5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1C2CC[C@H]1CN(c1ccnc(Nc3cnc(C(=O)NC)c(F)c3)n1)C2
InChIInChI=1S/C20H25FN8O2/c1-3-23-20(31)29-13-4-5-14(29)11-28(10-13)16-6-7-24-19(27-16)26-12-8-15(21)17(25-9-12)18(30)22-2/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,22,30)(H,23,31)(H,24,26,27)/t13-,14?/m0/s1
InChIKeyFVXQLOUYMAEKMF-LSLKUGRBSA-N
XLogP1.50
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

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-[[(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-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 118878303
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
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578
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
[(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
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
(1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 118878216
[(1R,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878266
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (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) is (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CCNC(=O)N1C2CC[C@H]1CN(c1ccnc(Nc3cnc(C(=O)NC)c(F)c3)n1)C2.
What is the InChIKey of (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is FVXQLOUYMAEKMF-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H25FN8O2/c1-3-23-20(31)29-13-4-5-14(29)11-28(10-13)16-6-7-24-19(27-16)26-12-8-15(21)17(25-9-12)18(30)22-2/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,22,30)(H,23,31)(H,24,26,27)/t13-,14?/m0/s1.
What are the key properties of (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
(5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 145020327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).