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

C22H23ClN8O2 — CID 118878353

About 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

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 (PubChem CID 118878353) has the molecular formula C22H23ClN8O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118878353
• Molecular Formula: C22H23ClN8O2
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.16
• IUPAC Name: 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
• SMILES: CNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3C[C@H]3C#N)n2)cc1Cl
• InChI: InChI=1S/C22H23ClN8O2/c1-25-20(32)19-17(23)7-13(9-27-19)28-22-26-5-4-18(29-22)30-10-14-2-3-15(11-30)31(14)21(33)16-6-12(16)8-24/h4-5,7,9,12,14-16H,2-3,6,10-11H2,1H3,(H,25,32)(H,26,28,29)/t12-,14-,15+,16+/m0/s1
• InChIKey: JDTSKGMILROLAX-ARLBYUKCSA-N
• XLogP: 1.97
• TPSA: 127.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3C[C@H]3C#N)n2)cc1Cl.

What is the InChIKey of 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?

The InChIKey is JDTSKGMILROLAX-ARLBYUKCSA-N. The full InChI is InChI=1S/C22H23ClN8O2/c1-25-20(32)19-17(23)7-13(9-27-19)28-22-26-5-4-18(29-22)30-10-14-2-3-15(11-30)31(14)21(33)16-6-12(16)8-24/h4-5,7,9,12,14-16H,2-3,6,10-11H2,1H3,(H,25,32)(H,26,28,29)/t12-,14-,15+,16+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 466.93 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118878353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).