4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine

C9H8F3N3O — CID 126954090

IUPAC4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(Oc1ncnc2[nH]ccc12)C(F)(F)F
InChIInChI=1S/C9H8F3N3O/c1-5(9(10,11)12)16-8-6-2-3-13-7(6)14-4-15-8/h2-5H,1H3,(H,13,14,15)
InChIKeyPAPVHDJZOOZUAR-UHFFFAOYSA-N
MW231.18 g/mol
LogP2.29
Rot. Bonds2

About 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine

4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 126954090) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID126954090
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(Oc1ncnc2[nH]ccc12)C(F)(F)F
InChIInChI=1S/C9H8F3N3O/c1-5(9(10,11)12)16-8-6-2-3-13-7(6)14-4-15-8/h2-5H,1H3,(H,13,14,15)
InChIKeyPAPVHDJZOOZUAR-UHFFFAOYSA-N
XLogP2.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methoxy-2-methylsulfanyl-7H-pyrrolo(2,3-d)pyrimidine
CID 5381876
4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 156020530
(E)-3-(4-(sec-butoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CID 73051743
(E)-3-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 73051744
(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051905
(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 73052068
3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propiolamide
CID 73052070
(E)-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylonitrile
CID 118236668
4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118236986
2-amino-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118708943
2-amino-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118708944
3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile
CID 134537031

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine (CID 126954090) is 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine is CC(Oc1ncnc2[nH]ccc12)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is PAPVHDJZOOZUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c1-5(9(10,11)12)16-8-6-2-3-13-7(6)14-4-15-8/h2-5H,1H3,(H,13,14,15).
What are the key properties of 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine?
4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 231.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 126954090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).