4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C29H29N5O2 — CID 40908654

IUPAC4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc5ccccc45)cnc32)cc1
InChIInChI=1S/C29H29N5O2/c1-29(2,3)23-13-11-21(12-14-23)27(35)30-15-16-34-26-25(17-32-34)28(36)33(19-31-26)18-22-9-6-8-20-7-4-5-10-24(20)22/h4-14,17,19H,15-16,18H2,1-3H3,(H,30,35)
InChIKeyNNCCNXSBXPBDSP-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.52
Rot. Bonds6

About 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 40908654) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID40908654
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc5ccccc45)cnc32)cc1
InChIInChI=1S/C29H29N5O2/c1-29(2,3)23-13-11-21(12-14-23)27(35)30-15-16-34-26-25(17-32-34)28(36)33(19-31-26)18-22-9-6-8-20-7-4-5-10-24(20)22/h4-14,17,19H,15-16,18H2,1-3H3,(H,30,35)
InChIKeyNNCCNXSBXPBDSP-UHFFFAOYSA-N
XLogP4.52
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908650
2-methoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908655
2-(4-chlorophenyl)-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908716
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 42391870
2,3-dimethoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908664
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 42391494
3,4,5-triethoxy-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391840
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 42391287
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959
4-(diethylsulfamoyl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391358
4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908558
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 41232246

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 40908654) is 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc5ccccc45)cnc32)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is NNCCNXSBXPBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-29(2,3)23-13-11-21(12-14-23)27(35)30-15-16-34-26-25(17-32-34)28(36)33(19-31-26)18-22-9-6-8-20-7-4-5-10-24(20)22/h4-14,17,19H,15-16,18H2,1-3H3,(H,30,35).
What are the key properties of 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 40908654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).