3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C22H26N8O — CID 177161001

IUPAC3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)c1cnc(-c2c(-c3nn(C(C)C)c4ncnc(N)c34)noc2C2(C)CC2)nc1
InChIInChI=1S/C22H26N8O/c1-11(2)13-8-24-20(25-9-13)14-17(29-31-18(14)22(5)6-7-22)16-15-19(23)26-10-27-21(15)30(28-16)12(3)4/h8-12H,6-7H2,1-5H3,(H2,23,26,27)
InChIKeyFRICOOCYDCNJGO-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.28
Rot. Bonds5

About 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177161001) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177161001
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)c1cnc(-c2c(-c3nn(C(C)C)c4ncnc(N)c34)noc2C2(C)CC2)nc1
InChIInChI=1S/C22H26N8O/c1-11(2)13-8-24-20(25-9-13)14-17(29-31-18(14)22(5)6-7-22)16-15-19(23)26-10-27-21(15)30(28-16)12(3)4/h8-12H,6-7H2,1-5H3,(H2,23,26,27)
InChIKeyFRICOOCYDCNJGO-UHFFFAOYSA-N
XLogP4.28
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 177161001) is 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)c1cnc(-c2c(-c3nn(C(C)C)c4ncnc(N)c34)noc2C2(C)CC2)nc1.
What is the InChIKey of 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FRICOOCYDCNJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-11(2)13-8-24-20(25-9-13)14-17(29-31-18(14)22(5)6-7-22)16-15-19(23)26-10-27-21(15)30(28-16)12(3)4/h8-12H,6-7H2,1-5H3,(H2,23,26,27).
What are the key properties of 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 418.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177161001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).