5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one

C21H25F2N5O2 — CID 137399578

IUPAC5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3ccc(=O)[nH]c3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C21H25F2N5O2/c1-13(12-30-20(22)23)26-21-25-10-16-17(14-7-8-18(29)24-9-14)11-28(19(16)27-21)15-5-3-2-4-6-15/h7-11,13,15,20H,2-6,12H2,1H3,(H,24,29)(H,25,26,27)/t13-/m0/s1
InChIKeyAAFPOGXWAUADED-ZDUSSCGKSA-N
MW417.46 g/mol
LogP4.33
Rot. Bonds7

About 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one

5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one (PubChem CID 137399578) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one
PubChem CID137399578
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3ccc(=O)[nH]c3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C21H25F2N5O2/c1-13(12-30-20(22)23)26-21-25-10-16-17(14-7-8-18(29)24-9-14)11-28(19(16)27-21)15-5-3-2-4-6-15/h7-11,13,15,20H,2-6,12H2,1H3,(H,24,29)(H,25,26,27)/t13-/m0/s1
InChIKeyAAFPOGXWAUADED-ZDUSSCGKSA-N
XLogP4.33
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one (CID 137399578) is 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one is C[C@@H](COC(F)F)Nc1ncc2c(-c3ccc(=O)[nH]c3)cn(C3CCCCC3)c2n1.
What is the InChIKey of 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one?
The InChIKey is AAFPOGXWAUADED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-13(12-30-20(22)23)26-21-25-10-16-17(14-7-8-18(29)24-9-14)11-28(19(16)27-21)15-5-3-2-4-6-15/h7-11,13,15,20H,2-6,12H2,1H3,(H,24,29)(H,25,26,27)/t13-/m0/s1.
What are the key properties of 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one?
5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one has a molecular weight of 417.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137399578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).