4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide

C25H32FN5O2 — CID 42391264

IUPAC4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)CC1
InChIInChI=1S/C25H32FN5O2/c1-2-3-6-18-9-11-19(12-10-18)24(32)27-13-14-31-23-21(15-29-31)25(33)30(17-28-23)16-20-7-4-5-8-22(20)26/h4-5,7-8,15,17-19H,2-3,6,9-14,16H2,1H3,(H,27,32)
InChIKeyPREXMGRJKYLPHC-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.89
Rot. Bonds9

About 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide

4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 42391264) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID42391264
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)CC1
InChIInChI=1S/C25H32FN5O2/c1-2-3-6-18-9-11-19(12-10-18)24(32)27-13-14-31-23-21(15-29-31)25(33)30(17-28-23)16-20-7-4-5-8-22(20)26/h4-5,7-8,15,17-19H,2-3,6,9-14,16H2,1H3,(H,27,32)
InChIKeyPREXMGRJKYLPHC-UHFFFAOYSA-N
XLogP3.89
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide (CID 42391264) is 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)CC1.
What is the InChIKey of 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is PREXMGRJKYLPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-2-3-6-18-9-11-19(12-10-18)24(32)27-13-14-31-23-21(15-29-31)25(33)30(17-28-23)16-20-7-4-5-8-22(20)26/h4-5,7-8,15,17-19H,2-3,6,9-14,16H2,1H3,(H,27,32).
What are the key properties of 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 42391264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).