N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C25H28FN5O2 — CID 27559654

IUPACN-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCn1ncc2c(=O)n(CC(=O)N(Cc3ccc(F)cc3)C34CC5CC(CC(C5)C3)C4)cnc21
InChIInChI=1S/C25H28FN5O2/c1-29-23-21(12-28-29)24(33)30(15-27-23)14-22(32)31(13-16-2-4-20(26)5-3-16)25-9-17-6-18(10-25)8-19(7-17)11-25/h2-5,12,15,17-19H,6-11,13-14H2,1H3
InChIKeyAXQJJQCJTSDJQW-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.27
Rot. Bonds5

About N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 27559654) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID27559654
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC NameN-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCn1ncc2c(=O)n(CC(=O)N(Cc3ccc(F)cc3)C34CC5CC(CC(C5)C3)C4)cnc21
InChIInChI=1S/C25H28FN5O2/c1-29-23-21(12-28-29)24(33)30(15-27-23)14-22(32)31(13-16-2-4-20(26)5-3-16)25-9-17-6-18(10-25)8-19(7-17)11-25/h2-5,12,15,17-19H,6-11,13-14H2,1H3
InChIKeyAXQJJQCJTSDJQW-UHFFFAOYSA-N
XLogP3.27
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantyl)-2-(7-fluoro-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27190264
N-benzyl-N-cyclopropyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 38253550
N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 26067761
(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46697021
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 33414342
N-benzyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-propan-2-ylacetamide
CID 27559502
N-ethyl-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 134063303
N-ethyl-N-(4-fluorophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 43040078
N-methoxy-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 47138210
N-benzyl-N-(2-methoxyethyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 38701595
N-(3-fluorophenyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxan-4-yl)acetamide
CID 136527344
N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)acetamide
CID 51202548

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 27559654) is N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is Cn1ncc2c(=O)n(CC(=O)N(Cc3ccc(F)cc3)C34CC5CC(CC(C5)C3)C4)cnc21.
What is the InChIKey of N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is AXQJJQCJTSDJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-29-23-21(12-28-29)24(33)30(15-27-23)14-22(32)31(13-16-2-4-20(26)5-3-16)25-9-17-6-18(10-25)8-19(7-17)11-25/h2-5,12,15,17-19H,6-11,13-14H2,1H3.
What are the key properties of N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 449.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 27559654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).