6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H18F2N4O — CID 162648476

IUPAC6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3OC(F)F)cc12)c1ccccc1
InChIInChI=1S/C21H18F2N4O/c1-13(14-7-3-2-4-8-14)26-19-16-11-17(27-20(16)25-12-24-19)15-9-5-6-10-18(15)28-21(22)23/h2-13,21H,1H3,(H2,24,25,26,27)/t13-/m1/s1
InChIKeyYFGGUYSYFOYOHB-CYBMUJFWSA-N
MW380.40 g/mol
LogP5.40
Rot. Bonds6

About 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162648476) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID162648476
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3OC(F)F)cc12)c1ccccc1
InChIInChI=1S/C21H18F2N4O/c1-13(14-7-3-2-4-8-14)26-19-16-11-17(27-20(16)25-12-24-19)15-9-5-6-10-18(15)28-21(22)23/h2-13,21H,1H3,(H2,24,25,26,27)/t13-/m1/s1
InChIKeyYFGGUYSYFOYOHB-CYBMUJFWSA-N
XLogP5.40
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 162648476) is 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2[nH]c(-c3ccccc3OC(F)F)cc12)c1ccccc1.
What is the InChIKey of 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YFGGUYSYFOYOHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-13(14-7-3-2-4-8-14)26-19-16-11-17(27-20(16)25-12-24-19)15-9-5-6-10-18(15)28-21(22)23/h2-13,21H,1H3,(H2,24,25,26,27)/t13-/m1/s1.
What are the key properties of 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 380.40 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162648476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).