tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C30H33FN6O4 — CID 169134219

About tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 169134219) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 169134219
• Molecular Formula: C30H33FN6O4
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC(C)Oc1cc(F)ccc1-c1cnc(-c2ccc(=O)n(C)c2)nc1-c1cc2n(n1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C30H33FN6O4/c1-18(2)40-25-13-20(31)8-9-22(25)23-15-32-28(19-7-10-26(38)35(6)16-19)33-27(23)24-14-21-17-36(11-12-37(21)34-24)29(39)41-30(3,4)5/h7-10,13-16,18H,11-12,17H2,1-6H3
• InChIKey: APURVDLJNASVOG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 104.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 169134219) is tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)Oc1cc(F)ccc1-c1cnc(-c2ccc(=O)n(C)c2)nc1-c1cc2n(n1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is APURVDLJNASVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-18(2)40-25-13-20(31)8-9-22(25)23-15-32-28(19-7-10-26(38)35(6)16-19)33-27(23)24-14-21-17-36(11-12-37(21)34-24)29(39)41-30(3,4)5/h7-10,13-16,18H,11-12,17H2,1-6H3.

What are the key properties of tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-(4-fluoro-2-propan-2-yloxyphenyl)-2-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 169134219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).