8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione

C20H29ClN6O2 — CID 59405352

IUPAC8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cnn(CC(C)C)c2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H29ClN6O2/c1-4-5-6-9-26-17-16(23-19(21)24-17)18(28)27(20(26)29)10-7-8-15-11-22-25(13-15)12-14(2)3/h11,13-14H,4-10,12H2,1-3H3,(H,23,24)
InChIKeyOJVYVFIEKUSWKK-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.22
Rot. Bonds10

About 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione

8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione (PubChem CID 59405352) has the molecular formula C20H29ClN6O2 and a molecular weight of 420.95 g/mol. Its IUPAC name is 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
PubChem CID59405352
Molecular FormulaC20H29ClN6O2
Molecular Weight420.95 g/mol
Exact Mass420.20
IUPAC Name8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cnn(CC(C)C)c2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H29ClN6O2/c1-4-5-6-9-26-17-16(23-19(21)24-17)18(28)27(20(26)29)10-7-8-15-11-22-25(13-15)12-14(2)3/h11,13-14H,4-10,12H2,1-3H3,(H,23,24)
InChIKeyOJVYVFIEKUSWKK-UHFFFAOYSA-N
XLogP3.22
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dipropyl-8-(1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 9839378
1-(cyclopropylmethyl)-3-ethyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
CID 21958536
3-ethyl-1-propyl-8-(1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 21958762
3-ethyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
CID 22266744
1-ethyl-3-methyl-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
CID 22266753
8-{1-[4-(4-Methyl-piperazin-1-yl)-but-2-ynyl]-1H-pyrazol-4-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 44236417
1,3-dipropyl-8-(1-prop-2-ynyl-1H-pyrazol-4-yl)-3,7-dihydro-purine-2,6-dione
CID 57988794
3-methyl-1-(2-methylpropyl)-8-(1H-pyrazol-4-yl)-7H-purine-2,6-dione
CID 24828056
8-[1-[4-(diethylamino)but-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 137636200
8-(1-but-2-ynylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 137642862
1,3-dipropyl-8-[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrazol-4-yl]-7H-purine-2,6-dione
CID 137647216
8-[1-(4-piperidin-1-ylbut-2-ynyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 137660519

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione (CID 59405352) is 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(CCCc2cnn(CC(C)C)c2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The InChIKey is OJVYVFIEKUSWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O2/c1-4-5-6-9-26-17-16(23-19(21)24-17)18(28)27(20(26)29)10-7-8-15-11-22-25(13-15)12-14(2)3/h11,13-14H,4-10,12H2,1-3H3,(H,23,24).
What are the key properties of 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione has a molecular weight of 420.95 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59405352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).