tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate

C25H33ClFN7O2 — CID 138646748

About tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate (PubChem CID 138646748) has the molecular formula C25H33ClFN7O2 and a molecular weight of 518.04 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 138646748
• Molecular Formula: C25H33ClFN7O2
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.24
• IUPAC Name: tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate
• SMILES: CN(CCNC1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33ClFN7O2/c1-25(2,3)36-24(35)34(4)9-8-28-16-6-5-7-17(11-16)32-23-20(27)14-31-22(33-23)19-13-30-21-18(19)10-15(26)12-29-21/h10,12-14,16-17,28H,5-9,11H2,1-4H3,(H,29,30)(H,31,32,33)/t16?,17-/m0/s1
• InChIKey: LJPPELCWLVCOQS-DJNXLDHESA-N
• XLogP: 4.99
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate (CID 138646748) is tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate is CN(CCNC1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is LJPPELCWLVCOQS-DJNXLDHESA-N. The full InChI is InChI=1S/C25H33ClFN7O2/c1-25(2,3)36-24(35)34(4)9-8-28-16-6-5-7-17(11-16)32-23-20(27)14-31-22(33-23)19-13-30-21-18(19)10-15(26)12-29-21/h10,12-14,16-17,28H,5-9,11H2,1-4H3,(H,29,30)(H,31,32,33)/t16?,17-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 518.04 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 138646748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).