N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide

C26H31N5O2 — CID 42391816

IUPACN-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C26H31N5O2/c1-17-4-2-3-5-21(17)15-30-16-28-23-22(24(30)32)14-29-31(23)7-6-27-25(33)26-11-18-8-19(12-26)10-20(9-18)13-26/h2-5,14,16,18-20H,6-13,15H2,1H3,(H,27,33)
InChIKeyHOLPWRKVASYAPT-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.28
Rot. Bonds6

About N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide

N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide (PubChem CID 42391816) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
PubChem CID42391816
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C26H31N5O2/c1-17-4-2-3-5-21(17)15-30-16-28-23-22(24(30)32)14-29-31(23)7-6-27-25(33)26-11-18-8-19(12-26)10-20(9-18)13-26/h2-5,14,16,18-20H,6-13,15H2,1H3,(H,27,33)
InChIKeyHOLPWRKVASYAPT-UHFFFAOYSA-N
XLogP3.28
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391895
3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391806
2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391847
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 42391870
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 42391931
2-methyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908650
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-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-oxochromen-2-yl)acetamide
CID 42391938
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42391888
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864
5-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391863
4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 42391865

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide (CID 42391816) is N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide is Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1=O.
What is the InChIKey of N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is HOLPWRKVASYAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17-4-2-3-5-21(17)15-30-16-28-23-22(24(30)32)14-29-31(23)7-6-27-25(33)26-11-18-8-19(12-26)10-20(9-18)13-26/h2-5,14,16,18-20H,6-13,15H2,1H3,(H,27,33).
What are the key properties of N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide?
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 42391816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).