5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide

C22H27N7O2 — CID 118878343

IUPAC5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-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(=O)C3CC3)n2)cc1C
InChIInChI=1S/C22H27N7O2/c1-13-9-15(10-25-19(13)20(30)23-2)26-22-24-8-7-18(27-22)28-11-16-5-6-17(12-28)29(16)21(31)14-3-4-14/h7-10,14,16-17H,3-6,11-12H2,1-2H3,(H,23,30)(H,24,26,27)/t16-,17+
InChIKeyJXABGVLMINGKAY-CALCHBBNSA-N
MW421.51 g/mol
LogP1.87
Rot. Bonds5

About 5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide

5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide (PubChem CID 118878343) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
PubChem CID118878343
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-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(=O)C3CC3)n2)cc1C
InChIInChI=1S/C22H27N7O2/c1-13-9-15(10-25-19(13)20(30)23-2)26-22-24-8-7-18(27-22)28-11-16-5-6-17(12-28)29(16)21(31)14-3-4-14/h7-10,14,16-17H,3-6,11-12H2,1-2H3,(H,23,30)(H,24,26,27)/t16-,17+
InChIKeyJXABGVLMINGKAY-CALCHBBNSA-N
XLogP1.87
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide (CID 118878343) is 5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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(=O)C3CC3)n2)cc1C.
What is the InChIKey of 5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
The InChIKey is JXABGVLMINGKAY-CALCHBBNSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-13-9-15(10-25-19(13)20(30)23-2)26-22-24-8-7-18(27-22)28-11-16-5-6-17(12-28)29(16)21(31)14-3-4-14/h7-10,14,16-17H,3-6,11-12H2,1-2H3,(H,23,30)(H,24,26,27)/t16-,17+.
What are the key properties of 5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 1.87, 5 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-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 118878343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).