8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C23H25N7O2 — CID 143868269

IUPAC8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(N)cc4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H25N7O2/c1-3-11-29-21-19(22(31)30(12-4-2)23(29)32)26-20(27-21)17-14-25-28(15-17)13-5-6-16-7-9-18(24)10-8-16/h7-10,14-15H,3-4,11-13,24H2,1-2H3,(H,26,27)
InChIKeyCOZLXXURWDUPOV-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.20
Rot. Bonds6

About 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 143868269) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID143868269
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(N)cc4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H25N7O2/c1-3-11-29-21-19(22(31)30(12-4-2)23(29)32)26-20(27-21)17-14-25-28(15-17)13-5-6-16-7-9-18(24)10-8-16/h7-10,14-15H,3-4,11-13,24H2,1-2H3,(H,26,27)
InChIKeyCOZLXXURWDUPOV-UHFFFAOYSA-N
XLogP2.20
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266739
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetic acid
CID 22266786
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride
CID 57429672
3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione
CID 11406322
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
8-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11705261
6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
CID 11259162
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
CID 155753842
8-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266781
8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266736
8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66892710

Frequently Asked Questions

What is the IUPAC name of 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 143868269) is 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(N)cc4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is COZLXXURWDUPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-3-11-29-21-19(22(31)30(12-4-2)23(29)32)26-20(27-21)17-14-25-28(15-17)13-5-6-16-7-9-18(24)10-8-16/h7-10,14-15H,3-4,11-13,24H2,1-2H3,(H,26,27).
What are the key properties of 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 431.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 143868269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).