1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one

C22H27FN6O2 — CID 16881941

IUPAC1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(c4ccccc4F)CC3)cnc21
InChIInChI=1S/C22H27FN6O2/c1-22(2,3)29-20-16(14-25-29)21(31)28(15-24-20)9-8-19(30)27-12-10-26(11-13-27)18-7-5-4-6-17(18)23/h4-7,14-15H,8-13H2,1-3H3
InChIKeyHVLROYDIJPIXJO-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.23
Rot. Bonds4

About 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 16881941) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID16881941
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(c4ccccc4F)CC3)cnc21
InChIInChI=1S/C22H27FN6O2/c1-22(2,3)29-20-16(14-25-29)21(31)28(15-24-20)9-8-19(30)27-12-10-26(11-13-27)18-7-5-4-6-17(18)23/h4-7,14-15H,8-13H2,1-3H3
InChIKeyHVLROYDIJPIXJO-UHFFFAOYSA-N
XLogP2.23
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 16881941) is 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(c4ccccc4F)CC3)cnc21.
What is the InChIKey of 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HVLROYDIJPIXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-22(2,3)29-20-16(14-25-29)21(31)28(15-24-20)9-8-19(30)27-12-10-26(11-13-27)18-7-5-4-6-17(18)23/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 426.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 16881941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).