8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one

C35H31Cl2N11O3 — CID 87283352

IUPAC8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one
SMILESCCCn1c(-c2ccco2)nc2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O.CCCn1c(Cl)nc2nc(-c3ccc(Cl)nc3)[nH]c2c1=O
InChIInChI=1S/C22H20N6O2.C13H11Cl2N5O/c1-2-10-28-21(17-9-6-11-30-17)26-20-18(22(28)29)24-19(25-20)16-12-23-27(14-16)13-15-7-4-3-5-8-15;1-2-5-20-12(21)9-11(19-13(20)15)18-10(17-9)7-3-4-8(14)16-6-7/h3-9,11-12,14H,2,10,13H2,1H3,(H,24,25);3-4,6H,2,5H2,1H3,(H,17,18)
InChIKeyXVMCYHUWZXOVQM-UHFFFAOYSA-N
MW724.61 g/mol
LogP6.60
Rot. Bonds9

About 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one

8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one (PubChem CID 87283352) has the molecular formula C35H31Cl2N11O3 and a molecular weight of 724.61 g/mol. Its IUPAC name is 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one
PubChem CID87283352
Molecular FormulaC35H31Cl2N11O3
Molecular Weight724.61 g/mol
Exact Mass723.20
IUPAC Name8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one
SMILESCCCn1c(-c2ccco2)nc2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O.CCCn1c(Cl)nc2nc(-c3ccc(Cl)nc3)[nH]c2c1=O
InChIInChI=1S/C22H20N6O2.C13H11Cl2N5O/c1-2-10-28-21(17-9-6-11-30-17)26-20-18(22(28)29)24-19(25-20)16-12-23-27(14-16)13-15-7-4-3-5-8-15;1-2-5-20-12(21)9-11(19-13(20)15)18-10(17-9)7-3-4-8(14)16-6-7/h3-9,11-12,14H,2,10,13H2,1H3,(H,24,25);3-4,6H,2,5H2,1H3,(H,17,18)
InChIKeyXVMCYHUWZXOVQM-UHFFFAOYSA-N
XLogP6.60
TPSA170.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.61
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one?
The IUPAC name of 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one (CID 87283352) is 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one is CCCn1c(-c2ccco2)nc2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O.CCCn1c(Cl)nc2nc(-c3ccc(Cl)nc3)[nH]c2c1=O.
What is the InChIKey of 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one?
The InChIKey is XVMCYHUWZXOVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2.C13H11Cl2N5O/c1-2-10-28-21(17-9-6-11-30-17)26-20-18(22(28)29)24-19(25-20)16-12-23-27(14-16)13-15-7-4-3-5-8-15;1-2-5-20-12(21)9-11(19-13(20)15)18-10(17-9)7-3-4-8(14)16-6-7/h3-9,11-12,14H,2,10,13H2,1H3,(H,24,25);3-4,6H,2,5H2,1H3,(H,17,18).
What are the key properties of 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one?
8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one has a molecular weight of 724.61 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one is sourced from PubChem (CID 87283352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).