8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione

C29H28ClN7O4 — CID 87251407

IUPAC8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NCC(=O)c4ccc(Cl)nc4)nc3)nc2n(C(C)c2ccc(OC)cc2)c1=O
InChIInChI=1S/C29H28ClN7O4/c1-4-13-36-28(39)25-27(37(29(36)40)17(2)18-5-9-21(41-3)10-6-18)35-26(34-25)20-8-12-24(32-15-20)33-16-22(38)19-7-11-23(30)31-14-19/h5-12,14-15,17H,4,13,16H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBMSWYTZITHFINJ-UHFFFAOYSA-N
MW574.04 g/mol
LogP4.32
Rot. Bonds10

About 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione

8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione (PubChem CID 87251407) has the molecular formula C29H28ClN7O4 and a molecular weight of 574.04 g/mol. Its IUPAC name is 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione
PubChem CID87251407
Molecular FormulaC29H28ClN7O4
Molecular Weight574.04 g/mol
Exact Mass573.19
IUPAC Name8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NCC(=O)c4ccc(Cl)nc4)nc3)nc2n(C(C)c2ccc(OC)cc2)c1=O
InChIInChI=1S/C29H28ClN7O4/c1-4-13-36-28(39)25-27(37(29(36)40)17(2)18-5-9-21(41-3)10-6-18)35-26(34-25)20-8-12-24(32-15-20)33-16-22(38)19-7-11-23(30)31-14-19/h5-12,14-15,17H,4,13,16H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBMSWYTZITHFINJ-UHFFFAOYSA-N
XLogP4.32
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.04
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione (CID 87251407) is 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(NCC(=O)c4ccc(Cl)nc4)nc3)nc2n(C(C)c2ccc(OC)cc2)c1=O.
What is the InChIKey of 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is BMSWYTZITHFINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O4/c1-4-13-36-28(39)25-27(37(29(36)40)17(2)18-5-9-21(41-3)10-6-18)35-26(34-25)20-8-12-24(32-15-20)33-16-22(38)19-7-11-23(30)31-14-19/h5-12,14-15,17H,4,13,16H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione?
8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 574.04 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-pyridinyl]-3-[1-(4-methoxyphenyl)ethyl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 87251407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).