N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C15H13F3N4 — CID 155187568

IUPACN-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2[nH]cc(C(F)(F)F)c12)c1ccccc1
InChIInChI=1S/C15H13F3N4/c1-9(10-5-3-2-4-6-10)22-14-12-11(15(16,17)18)7-19-13(12)20-8-21-14/h2-9H,1H3,(H2,19,20,21,22)/t9-/m1/s1
InChIKeyNBHSWPXGXRFCOR-SECBINFHSA-N
MW306.29 g/mol
LogP4.15
Rot. Bonds3

About N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155187568) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155187568
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC NameN-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2[nH]cc(C(F)(F)F)c12)c1ccccc1
InChIInChI=1S/C15H13F3N4/c1-9(10-5-3-2-4-6-10)22-14-12-11(15(16,17)18)7-19-13(12)20-8-21-14/h2-9H,1H3,(H2,19,20,21,22)/t9-/m1/s1
InChIKeyNBHSWPXGXRFCOR-SECBINFHSA-N
XLogP4.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155187568) is N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2[nH]cc(C(F)(F)F)c12)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NBHSWPXGXRFCOR-SECBINFHSA-N. The full InChI is InChI=1S/C15H13F3N4/c1-9(10-5-3-2-4-6-10)22-14-12-11(15(16,17)18)7-19-13(12)20-8-21-14/h2-9H,1H3,(H2,19,20,21,22)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 306.29 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155187568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).