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

C16H18N6O2 — CID 139331096

IUPAC3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide
SMILESCC(C)n1cc(-c2noc(C3CC3)c2C(N)=O)c2c(N)ncnc21
InChIInChI=1S/C16H18N6O2/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/h5-8H,3-4H2,1-2H3,(H2,18,23)(H2,17,19,20)
InChIKeyMQPGEKCXULEWFN-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.23
Rot. Bonds4

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

3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide (PubChem CID 139331096) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 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.

Molecular Properties

Compound Name3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide
PubChem CID139331096
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide
SMILESCC(C)n1cc(-c2noc(C3CC3)c2C(N)=O)c2c(N)ncnc21
InChIInChI=1S/C16H18N6O2/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/h5-8H,3-4H2,1-2H3,(H2,18,23)(H2,17,19,20)
InChIKeyMQPGEKCXULEWFN-UHFFFAOYSA-N
XLogP2.23
TPSA125.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide (CID 139331096) is 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide.
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?
The canonical SMILES for 3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide is CC(C)n1cc(-c2noc(C3CC3)c2C(N)=O)c2c(N)ncnc21.
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?
The InChIKey is MQPGEKCXULEWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/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/h5-8H,3-4H2,1-2H3,(H2,18,23)(H2,17,19,20).
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?
3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 139331096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).