methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C20H19ClFN5O2 — CID 90161913

About methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90161913) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90161913
• Molecular Formula: C20H19ClFN5O2
• Molecular Weight: 415.86 g/mol
• Exact Mass: 415.12
• IUPAC Name: methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COC(=O)[C@H]1C2CCC(C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C20H19ClFN5O2/c1-29-20(28)15-9-2-3-10(4-9)16(15)26-19-14(22)8-25-18(27-19)13-7-24-17-12(13)5-11(21)6-23-17/h5-10,15-16H,2-4H2,1H3,(H,23,24)(H,25,26,27)/t9?,10?,15-,16-/m0/s1
• InChIKey: FGTZMFALKBYZMR-SBBZOCNPSA-N
• XLogP: 3.81
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.86
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 90161913) is methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1C2CCC(C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is FGTZMFALKBYZMR-SBBZOCNPSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c1-29-20(28)15-9-2-3-10(4-9)16(15)26-19-14(22)8-25-18(27-19)13-7-24-17-12(13)5-11(21)6-23-17/h5-10,15-16H,2-4H2,1H3,(H,23,24)(H,25,26,27)/t9?,10?,15-,16-/m0/s1.

What are the key properties of methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 415.86 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90161913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).