4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

C29H32ClN5O2 — CID 46880831

IUPAC4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2c(CC3CCCCC3)nc3c(-c4ccc(Cl)cc4)n[nH]c3c2=O)cc1
InChIInChI=1S/C29H32ClN5O2/c1-29(2,3)21-13-9-20(10-14-21)27(36)34-35-23(17-18-7-5-4-6-8-18)31-25-24(32-33-26(25)28(35)37)19-11-15-22(30)16-12-19/h9-16,18H,4-8,17H2,1-3H3,(H,32,33)(H,34,36)
InChIKeyNWNQBZHMPMCZHF-UHFFFAOYSA-N
MW518.06 g/mol
LogP6.24
Rot. Bonds5

About 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46880831) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46880831
Molecular FormulaC29H32ClN5O2
Molecular Weight518.06 g/mol
Exact Mass517.22
IUPAC Name4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2c(CC3CCCCC3)nc3c(-c4ccc(Cl)cc4)n[nH]c3c2=O)cc1
InChIInChI=1S/C29H32ClN5O2/c1-29(2,3)21-13-9-20(10-14-21)27(36)34-35-23(17-18-7-5-4-6-8-18)31-25-24(32-33-26(25)28(35)37)19-11-15-22(30)16-12-19/h9-16,18H,4-8,17H2,1-3H3,(H,32,33)(H,34,36)
InChIKeyNWNQBZHMPMCZHF-UHFFFAOYSA-N
XLogP6.24
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46880831) is 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nn2c(CC3CCCCC3)nc3c(-c4ccc(Cl)cc4)n[nH]c3c2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is NWNQBZHMPMCZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c1-29(2,3)21-13-9-20(10-14-21)27(36)34-35-23(17-18-7-5-4-6-8-18)31-25-24(32-33-26(25)28(35)37)19-11-15-22(30)16-12-19/h9-16,18H,4-8,17H2,1-3H3,(H,32,33)(H,34,36).
What are the key properties of 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 518.06 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 46880831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).