5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine

C23H30F2N6O — CID 137398600

IUPAC5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C4CCC4)c3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C23H30F2N6O/c1-15(14-32-22(24)25)28-23-26-11-19-20(16-10-27-31(12-16)18-8-5-9-18)13-30(21(19)29-23)17-6-3-2-4-7-17/h10-13,15,17-18,22H,2-9,14H2,1H3,(H,26,28,29)/t15-/m0/s1
InChIKeyVLFCVEZMRMXQEP-HNNXBMFYSA-N
MW444.53 g/mol
LogP5.56
Rot. Bonds8

About 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine

5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 137398600) has the molecular formula C23H30F2N6O and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID137398600
Molecular FormulaC23H30F2N6O
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C4CCC4)c3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C23H30F2N6O/c1-15(14-32-22(24)25)28-23-26-11-19-20(16-10-27-31(12-16)18-8-5-9-18)13-30(21(19)29-23)17-6-3-2-4-7-17/h10-13,15,17-18,22H,2-9,14H2,1H3,(H,26,28,29)/t15-/m0/s1
InChIKeyVLFCVEZMRMXQEP-HNNXBMFYSA-N
XLogP5.56
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 137398600) is 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine is C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C4CCC4)c3)cn(C3CCCCC3)c2n1.
What is the InChIKey of 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VLFCVEZMRMXQEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30F2N6O/c1-15(14-32-22(24)25)28-23-26-11-19-20(16-10-27-31(12-16)18-8-5-9-18)13-30(21(19)29-23)17-6-3-2-4-7-17/h10-13,15,17-18,22H,2-9,14H2,1H3,(H,26,28,29)/t15-/m0/s1.
What are the key properties of 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 444.53 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 137398600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).