4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C19H14F3N5O — CID 166464572

IUPAC4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2cc[nH]c2n1
InChIInChI=1S/C19H14F3N5O/c20-19(21,22)11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)25-17-15-9-10-24-16(15)26-18(23)27-17/h1-10H,(H4,23,24,25,26,27)
InChIKeyRHCUPCBYUFBEPI-UHFFFAOYSA-N
MW385.35 g/mol
LogP5.09
Rot. Bonds4

About 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 166464572) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID166464572
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2cc[nH]c2n1
InChIInChI=1S/C19H14F3N5O/c20-19(21,22)11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)25-17-15-9-10-24-16(15)26-18(23)27-17/h1-10H,(H4,23,24,25,26,27)
InChIKeyRHCUPCBYUFBEPI-UHFFFAOYSA-N
XLogP5.09
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.35
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 166464572) is 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2cc[nH]c2n1.
What is the InChIKey of 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is RHCUPCBYUFBEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c20-19(21,22)11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)25-17-15-9-10-24-16(15)26-18(23)27-17/h1-10H,(H4,23,24,25,26,27).
What are the key properties of 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 385.35 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166464572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).