N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide

C35H34FN7O4 — CID 167256199

IUPACN-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc2n(C2CC2)c1=O
InChIInChI=1S/C35H34FN7O4/c1-2-17-42-34(46)29-31(43(35(42)47)26-13-14-26)39-30(38-29)24-10-15-28(37-21-24)41(32(44)23-8-11-25(36)12-9-23)19-5-18-40-20-16-22-6-3-4-7-27(22)33(40)45/h3-4,6-12,15,21,26H,2,5,13-14,16-20H2,1H3,(H,38,39)
InChIKeyNXITXOOEEZZQGR-UHFFFAOYSA-N
MW635.70 g/mol
LogP4.57
Rot. Bonds10

About N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide

N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide (PubChem CID 167256199) has the molecular formula C35H34FN7O4 and a molecular weight of 635.70 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide.

Molecular Properties

Compound NameN-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
PubChem CID167256199
Molecular FormulaC35H34FN7O4
Molecular Weight635.70 g/mol
Exact Mass635.27
IUPAC NameN-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc2n(C2CC2)c1=O
InChIInChI=1S/C35H34FN7O4/c1-2-17-42-34(46)29-31(43(35(42)47)26-13-14-26)39-30(38-29)24-10-15-28(37-21-24)41(32(44)23-8-11-25(36)12-9-23)19-5-18-40-20-16-22-6-3-4-7-27(22)33(40)45/h3-4,6-12,15,21,26H,2,5,13-14,16-20H2,1H3,(H,38,39)
InChIKeyNXITXOOEEZZQGR-UHFFFAOYSA-N
XLogP4.57
TPSA126.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The IUPAC name of N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide (CID 167256199) is N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide.
What is the SMILES notation for N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The canonical SMILES for N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide is CCCn1c(=O)c2[nH]c(-c3ccc(N(CCCN4CCc5ccccc5C4=O)C(=O)c4ccc(F)cc4)nc3)nc2n(C2CC2)c1=O.
What is the InChIKey of N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
The InChIKey is NXITXOOEEZZQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O4/c1-2-17-42-34(46)29-31(43(35(42)47)26-13-14-26)39-30(38-29)24-10-15-28(37-21-24)41(32(44)23-8-11-25(36)12-9-23)19-5-18-40-20-16-22-6-3-4-7-27(22)33(40)45/h3-4,6-12,15,21,26H,2,5,13-14,16-20H2,1H3,(H,38,39).
What are the key properties of N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide?
N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide has a molecular weight of 635.70 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide is sourced from PubChem (CID 167256199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).