3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

C18H19F3N6O4 — CID 139331095

IUPAC3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(-c2noc(C3CC3)c2C(N)=O)c2c(N)ncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c1-7(2)22-5-9(10-14(17)19-6-20-16(10)22)12-11(15(18)23)13(24-21-12)8-3-4-8;3-2(4,5)1(6)7/h5-8H,3-4H2,1-2H3,(H2,18,23)(H2,17,19,20);(H,6,7)
InChIKeyNSPHNVLUJFNAFN-UHFFFAOYSA-N
MW440.38 g/mol
LogP2.86
Rot. Bonds4

About 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 139331095) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID139331095
Molecular FormulaC18H19F3N6O4
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC Name3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(-c2noc(C3CC3)c2C(N)=O)c2c(N)ncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c1-7(2)22-5-9(10-14(17)19-6-20-16(10)22)12-11(15(18)23)13(24-21-12)8-3-4-8;3-2(4,5)1(6)7/h5-8H,3-4H2,1-2H3,(H2,18,23)(H2,17,19,20);(H,6,7)
InChIKeyNSPHNVLUJFNAFN-UHFFFAOYSA-N
XLogP2.86
TPSA163.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 139331095) is 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)n1cc(-c2noc(C3CC3)c2C(N)=O)c2c(N)ncnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NSPHNVLUJFNAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2.C2HF3O2/c1-7(2)22-5-9(10-14(17)19-6-20-16(10)22)12-11(15(18)23)13(24-21-12)8-3-4-8;3-2(4,5)1(6)7/h5-8H,3-4H2,1-2H3,(H2,18,23)(H2,17,19,20);(H,6,7).
What are the key properties of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 440.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139331095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).